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

C13H15N5O3 — CID 5131196

IUPAC5-methyl-1-(4-nitrophenyl)-N-propyl-1,2,4-triazole-3-carboxamide
SMILESCCCNC(=O)c1nc(C)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C13H15N5O3/c1-3-8-14-13(19)12-15-9(2)17(16-12)10-4-6-11(7-5-10)18(20)21/h4-7H,3,8H2,1-2H3,(H,14,19)
InChIKeyZROVYSQYRGKORG-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.62
Rot. Bonds5

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

5-methyl-1-(4-nitrophenyl)-N-propyl-1,2,4-triazole-3-carboxamide (PubChem CID 5131196) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 5-methyl-1-(4-nitrophenyl)-N-propyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-1-(4-nitrophenyl)-N-propyl-1,2,4-triazole-3-carboxamide
PubChem CID5131196
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name5-methyl-1-(4-nitrophenyl)-N-propyl-1,2,4-triazole-3-carboxamide
SMILESCCCNC(=O)c1nc(C)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C13H15N5O3/c1-3-8-14-13(19)12-15-9(2)17(16-12)10-4-6-11(7-5-10)18(20)21/h4-7H,3,8H2,1-2H3,(H,14,19)
InChIKeyZROVYSQYRGKORG-UHFFFAOYSA-N
XLogP1.62
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.62
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(4-nitrophenyl)-N-propyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-methyl-1-(4-nitrophenyl)-N-propyl-1,2,4-triazole-3-carboxamide (CID 5131196) is 5-methyl-1-(4-nitrophenyl)-N-propyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-methyl-1-(4-nitrophenyl)-N-propyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-methyl-1-(4-nitrophenyl)-N-propyl-1,2,4-triazole-3-carboxamide is CCCNC(=O)c1nc(C)n(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 5-methyl-1-(4-nitrophenyl)-N-propyl-1,2,4-triazole-3-carboxamide?
The InChIKey is ZROVYSQYRGKORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-3-8-14-13(19)12-15-9(2)17(16-12)10-4-6-11(7-5-10)18(20)21/h4-7H,3,8H2,1-2H3,(H,14,19).
What are the key properties of 5-methyl-1-(4-nitrophenyl)-N-propyl-1,2,4-triazole-3-carboxamide?
5-methyl-1-(4-nitrophenyl)-N-propyl-1,2,4-triazole-3-carboxamide has a molecular weight of 289.30 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(4-nitrophenyl)-N-propyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 5131196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).