5-(3-cyano-4-nitrophenyl)-2H-triazole-4-carboxamide

C10H6N6O3 — CID 169404274

IUPAC5-(3-cyano-4-nitrophenyl)-2H-triazole-4-carboxamide
SMILESN#Cc1cc(-c2n[nH]nc2C(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H6N6O3/c11-4-6-3-5(1-2-7(6)16(18)19)8-9(10(12)17)14-15-13-8/h1-3H,(H2,12,17)(H,13,14,15)
InChIKeyGTDPAJBRSLOGRP-UHFFFAOYSA-N
MW258.20 g/mol
LogP0.35
Rot. Bonds3

About 5-(3-cyano-4-nitrophenyl)-2H-triazole-4-carboxamide

5-(3-cyano-4-nitrophenyl)-2H-triazole-4-carboxamide (PubChem CID 169404274) has the molecular formula C10H6N6O3 and a molecular weight of 258.20 g/mol. Its IUPAC name is 5-(3-cyano-4-nitrophenyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-(3-cyano-4-nitrophenyl)-2H-triazole-4-carboxamide
PubChem CID169404274
Molecular FormulaC10H6N6O3
Molecular Weight258.20 g/mol
Exact Mass258.05
IUPAC Name5-(3-cyano-4-nitrophenyl)-2H-triazole-4-carboxamide
SMILESN#Cc1cc(-c2n[nH]nc2C(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H6N6O3/c11-4-6-3-5(1-2-7(6)16(18)19)8-9(10(12)17)14-15-13-8/h1-3H,(H2,12,17)(H,13,14,15)
InChIKeyGTDPAJBRSLOGRP-UHFFFAOYSA-N
XLogP0.35
TPSA151.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-cyanophenyl)-2H-triazole-4-carboxamide
CID 169401962
5-(3,4-dihydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide
CID 169402022
5-(2,4-dinitrophenyl)-2H-triazole-4-carboxamide
CID 169402058
5-[4-(4-nitrophenoxy)phenyl]-2H-triazole-4-carboxamide
CID 169404270
5-(4,5-dihydroxy-2-nitrophenyl)-2H-triazole-4-carboxamide
CID 169402791
5-(2-hydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide
CID 169401954
5-(3-methoxy-5-nitrophenyl)-2H-triazole-4-carboxamide
CID 169403259
1-(3-cyano-4-nitrophenyl)pyrazole-4-carboxamide
CID 115501371
5-(3,5-dihydroxyphenyl)-2H-triazole-4-carboxamide
CID 169402317
5-amino-2-nitrobenzonitrile
CID 53400683
5-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-2H-triazole-4-carboxamide
CID 169402914
4-[11-(4-cyano-3-nitrophenyl)-5,10,16,17-tetrakis(3,4-dicyanophenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaen-4-yl]benzene-1,2-dicarbonitrile
CID 118217269

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyano-4-nitrophenyl)-2H-triazole-4-carboxamide?
The IUPAC name of 5-(3-cyano-4-nitrophenyl)-2H-triazole-4-carboxamide (CID 169404274) is 5-(3-cyano-4-nitrophenyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-(3-cyano-4-nitrophenyl)-2H-triazole-4-carboxamide?
The canonical SMILES for 5-(3-cyano-4-nitrophenyl)-2H-triazole-4-carboxamide is N#Cc1cc(-c2n[nH]nc2C(N)=O)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(3-cyano-4-nitrophenyl)-2H-triazole-4-carboxamide?
The InChIKey is GTDPAJBRSLOGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N6O3/c11-4-6-3-5(1-2-7(6)16(18)19)8-9(10(12)17)14-15-13-8/h1-3H,(H2,12,17)(H,13,14,15).
What are the key properties of 5-(3-cyano-4-nitrophenyl)-2H-triazole-4-carboxamide?
5-(3-cyano-4-nitrophenyl)-2H-triazole-4-carboxamide has a molecular weight of 258.20 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyano-4-nitrophenyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 169404274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).