4-(1,3-benzodioxol-5-ylmethyl)-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
TL;DR: 4-(1,3-benzodioxol-5-ylmethyl)-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione (CAS 451501-83-0) is a chemical compound with molecular formula C14H11N3O2S2 and molecular weight 317.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
Also Known As: 4-(1,3-benzodioxol-5-ylmethyl)-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione, 4-(1,3-benzodioxol-5-ylmethyl)-5-(2-thienyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione, 4-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione, 4-(2H-1,3-BENZODIOXOL-5-YLMETHYL)-5-(THIOPHEN-2-YL)-2H-1,2,4-TRIAZOLE-3-THIONE, 4-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)-3-(2-thienyl)-1,2,4-triazoline-5-th ione
| Molecular Formula | C14H11N3O2S2 |
|---|---|
| Molecular Weight | 317.03 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 106.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 317.02927 |
| Heavy Atoms | 21 |
| Complexity | 460.0 |
Chemical Identifiers
| CAS Number | 451501-83-0 |
|---|---|
| SMILES | C1OC2=C(O1)C=C(C=C2)CN3C(=NNC3=S)C4=CC=CS4 |
| InChIKey | YTMCEUGQCJBBOS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-(1,3-benzodioxol-5-ylmethyl)-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione (CAS 451501-83-0), with molecular formula C14H11N3O2S2 and molecular weight 317.03 g/mol. IUPAC: 4-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of 4-(1,3-benzodioxol-5-ylmethyl)-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
Property Insights of 4-(1,3-benzodioxol-5-ylmethyl)-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
The XLogP value of 3.0 indicates that 4-(1,3-benzodioxol-5-ylmethyl)-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 106.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(1,3-benzodioxol-5-ylmethyl)-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione. Following Lipinski's Rule of Five, 4-(1,3-benzodioxol-5-ylmethyl)-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4-(1,3-benzodioxol-5-ylmethyl)-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione?
The CAS number of 4-(1,3-benzodioxol-5-ylmethyl)-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione is 451501-83-0.
What is the molecular formula of 4-(1,3-benzodioxol-5-ylmethyl)-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione?
The molecular formula of 4-(1,3-benzodioxol-5-ylmethyl)-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione is C14H11N3O2S2.
What is the molecular weight of 4-(1,3-benzodioxol-5-ylmethyl)-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione?
The molecular weight of 4-(1,3-benzodioxol-5-ylmethyl)-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione is 317.03 g/mol.
Where can I buy 4-(1,3-benzodioxol-5-ylmethyl)-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione?
You can request a quote for 4-(1,3-benzodioxol-5-ylmethyl)-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(1,3-benzodioxol-5-ylmethyl)-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione?
Yes, KEHONG BIO provides custom synthesis services for 4-(1,3-benzodioxol-5-ylmethyl)-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.