1H-1.2,4-triazole-1-propanenitrile, 3-nitro-
TL;DR: 1H-1.2,4-triazole-1-propanenitrile, 3-nitro- (CAS 159209-54-8) is a chemical compound with molecular formula C5H5N5O2 and molecular weight 167.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(3-nitro-1,2,4-triazol-1-yl)propanenitrile
Also Known As: 1H-1.2,4-triazole-1-propanenitrile, 3-nitro-, 3-(3-nitro-1H-1,2,4-triazol-1-yl)propionitrile, 3-(3-nitro-1,2,4-triazol-1-yl)propanenitrile, 3-(3-Nitro-1H-1,2,4-triazol-1-yl)propanenitrile #
| Molecular Formula | C5H5N5O2 |
|---|---|
| Molecular Weight | 167.04 g/mol |
| LogP | -0.9 |
| Topological Polar Surface Area | 100.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 167.04433 |
| Heavy Atoms | 12 |
| Complexity | 216.0 |
Chemical Identifiers
| CAS Number | 159209-54-8 |
|---|---|
| SMILES | C1=NC(=NN1CCC#N)[N+](=O)[O-] |
| InChIKey | RRWFQLWZNQTWMN-UHFFFAOYSA-N |
Product Overview
1H-1.2,4-triazole-1-propanenitrile, 3-nitro- (CAS 159209-54-8), with molecular formula C5H5N5O2 and molecular weight 167.04 g/mol. IUPAC: 3-(3-nitro-1,2,4-triazol-1-yl)propanenitrile.
Chemical Property Profile of 1H-1.2,4-triazole-1-propanenitrile, 3-nitro-
Property Insights of 1H-1.2,4-triazole-1-propanenitrile, 3-nitro-
The XLogP value of -0.9 indicates that 1H-1.2,4-triazole-1-propanenitrile, 3-nitro- is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 100.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 1H-1.2,4-triazole-1-propanenitrile, 3-nitro-. Following Lipinski's Rule of Five, 1H-1.2,4-triazole-1-propanenitrile, 3-nitro- has 0 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 1H-1.2,4-triazole-1-propanenitrile, 3-nitro-?
The CAS number of 1H-1.2,4-triazole-1-propanenitrile, 3-nitro- is 159209-54-8.
What is the molecular formula of 1H-1.2,4-triazole-1-propanenitrile, 3-nitro-?
The molecular formula of 1H-1.2,4-triazole-1-propanenitrile, 3-nitro- is C5H5N5O2.
What is the molecular weight of 1H-1.2,4-triazole-1-propanenitrile, 3-nitro-?
The molecular weight of 1H-1.2,4-triazole-1-propanenitrile, 3-nitro- is 167.04 g/mol.
Where can I buy 1H-1.2,4-triazole-1-propanenitrile, 3-nitro-?
You can request a quote for 1H-1.2,4-triazole-1-propanenitrile, 3-nitro- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1H-1.2,4-triazole-1-propanenitrile, 3-nitro-?
Yes, KEHONG BIO provides custom synthesis services for 1H-1.2,4-triazole-1-propanenitrile, 3-nitro- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.