N-methyl-1-phenyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide

C13H12N4O — CID 42692524

IUPACN-methyl-1-phenyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide
SMILESC#CCN(C)C(=O)c1ncn(-c2ccccc2)n1
InChIInChI=1S/C13H12N4O/c1-3-9-16(2)13(18)12-14-10-17(15-12)11-7-5-4-6-8-11/h1,4-8,10H,9H2,2H3
InChIKeyZRMKEVKRWCJKGV-UHFFFAOYSA-N
MW240.27 g/mol
LogP0.97
Rot. Bonds3

About N-methyl-1-phenyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide

N-methyl-1-phenyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide (PubChem CID 42692524) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is N-methyl-1-phenyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-methyl-1-phenyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide
PubChem CID42692524
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC NameN-methyl-1-phenyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide
SMILESC#CCN(C)C(=O)c1ncn(-c2ccccc2)n1
InChIInChI=1S/C13H12N4O/c1-3-9-16(2)13(18)12-14-10-17(15-12)11-7-5-4-6-8-11/h1,4-8,10H,9H2,2H3
InChIKeyZRMKEVKRWCJKGV-UHFFFAOYSA-N
XLogP0.97
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-phenyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-methyl-1-phenyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide (CID 42692524) is N-methyl-1-phenyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-methyl-1-phenyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-methyl-1-phenyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide is C#CCN(C)C(=O)c1ncn(-c2ccccc2)n1.
What is the InChIKey of N-methyl-1-phenyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide?
The InChIKey is ZRMKEVKRWCJKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c1-3-9-16(2)13(18)12-14-10-17(15-12)11-7-5-4-6-8-11/h1,4-8,10H,9H2,2H3.
What are the key properties of N-methyl-1-phenyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide?
N-methyl-1-phenyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide has a molecular weight of 240.27 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-phenyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 42692524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).