N,5-dimethyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide

C11H11N5O3 — CID 3713603

IUPACN,5-dimethyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide
SMILESCNC(=O)c1nc(C)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C11H11N5O3/c1-7-13-10(11(17)12-2)14-15(7)8-3-5-9(6-4-8)16(18)19/h3-6H,1-2H3,(H,12,17)
InChIKeyLGVSUCXKWZLGMT-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.84
Rot. Bonds3

About N,5-dimethyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide

N,5-dimethyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 3713603) has the molecular formula C11H11N5O3 and a molecular weight of 261.24 g/mol. Its IUPAC name is N,5-dimethyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN,5-dimethyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide
PubChem CID3713603
Molecular FormulaC11H11N5O3
Molecular Weight261.24 g/mol
Exact Mass261.09
IUPAC NameN,5-dimethyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide
SMILESCNC(=O)c1nc(C)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C11H11N5O3/c1-7-13-10(11(17)12-2)14-15(7)8-3-5-9(6-4-8)16(18)19/h3-6H,1-2H3,(H,12,17)
InChIKeyLGVSUCXKWZLGMT-UHFFFAOYSA-N
XLogP0.84
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.84
H-Bond Donors ≤ 51
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'}

Analyze N,5-dimethyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,5-dimethyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of N,5-dimethyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide (CID 3713603) is N,5-dimethyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N,5-dimethyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N,5-dimethyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide is CNC(=O)c1nc(C)n(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N,5-dimethyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is LGVSUCXKWZLGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O3/c1-7-13-10(11(17)12-2)14-15(7)8-3-5-9(6-4-8)16(18)19/h3-6H,1-2H3,(H,12,17).
What are the key properties of N,5-dimethyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide?
N,5-dimethyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 261.24 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-dimethyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 3713603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).