![3-(4-tert-butylphenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione structure](/static/products/613/613230-80-1.png)
3-(4-tert-butylphenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
TL;DR: 3-(4-tert-butylphenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione (CAS 613230-80-1) is a chemical compound with molecular formula C21H21N5O2S and molecular weight 407.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(4-tert-butylphenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
Also Known As: 3-(4-tert-butylphenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione, 5-(4-(tert-butyl)phenyl)-4-((E)-((E)-3-(2-nitrophenyl)allylidene)amino)-4H-1,2,4-triazole-3-thiol, 5-(4-tert-butylphenyl)-4-{[(1E,2E)-3-(2-nitrophenyl)prop-2-en-1-ylidene]amino}-2,4-dihydro-3H-1,2,4-triazole-3-thione, 5-(4-tert-butylphenyl)-4-{[(E,2E)-3-(2-nitrophenyl)-2-propenylidene]amino}-4H-1,2,4-triazol-3-yl hydrosulfide
| Molecular Formula | C21H21N5O2S |
|---|---|
| Molecular Weight | 407.14 g/mol |
| LogP | 5.36069 |
| Topological Polar Surface Area | 89.11 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 407.1416 |
| Heavy Atoms | 29 |
| Complexity | 1134.8684 |
Chemical Identifiers
| CAS Number | 613230-80-1 |
|---|---|
| SMILES | CC(C)(C)C1=CC=C(C=C1)C2=NNC(=S)N2/N=C/C=C/C3=CC=CC=C3[N+](=O)[O-] |
Product Overview
3-(4-tert-butylphenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione (CAS 613230-80-1), with molecular formula C21H21N5O2S and molecular weight 407.14 g/mol. IUPAC: 3-(4-tert-butylphenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of 3-(4-tert-butylphenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
Property Insights of 3-(4-tert-butylphenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
The XLogP value of 5.36069 indicates that 3-(4-tert-butylphenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 89.11 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(4-tert-butylphenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione. Following Lipinski's Rule of Five, 3-(4-tert-butylphenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-(4-tert-butylphenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The CAS number of 3-(4-tert-butylphenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is 613230-80-1.
What is the molecular formula of 3-(4-tert-butylphenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The molecular formula of 3-(4-tert-butylphenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is C21H21N5O2S.
What is the molecular weight of 3-(4-tert-butylphenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The molecular weight of 3-(4-tert-butylphenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is 407.14 g/mol.
Where can I buy 3-(4-tert-butylphenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
You can request a quote for 3-(4-tert-butylphenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(4-tert-butylphenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
Yes, KEHONG BIO provides custom synthesis services for 3-(4-tert-butylphenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.