N,5-dimethyl-1-phenyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide

C14H14N4O — CID 42656765

IUPACN,5-dimethyl-1-phenyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide
SMILESC#CCN(C)C(=O)c1nc(C)n(-c2ccccc2)n1
InChIInChI=1S/C14H14N4O/c1-4-10-17(3)14(19)13-15-11(2)18(16-13)12-8-6-5-7-9-12/h1,5-9H,10H2,2-3H3
InChIKeyHAOSMCQBXJCSSD-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.28
Rot. Bonds3

About N,5-dimethyl-1-phenyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide

N,5-dimethyl-1-phenyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide (PubChem CID 42656765) has the molecular formula C14H14N4O and a molecular weight of 254.29 g/mol. Its IUPAC name is N,5-dimethyl-1-phenyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN,5-dimethyl-1-phenyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide
PubChem CID42656765
Molecular FormulaC14H14N4O
Molecular Weight254.29 g/mol
Exact Mass254.12
IUPAC NameN,5-dimethyl-1-phenyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide
SMILESC#CCN(C)C(=O)c1nc(C)n(-c2ccccc2)n1
InChIInChI=1S/C14H14N4O/c1-4-10-17(3)14(19)13-15-11(2)18(16-13)12-8-6-5-7-9-12/h1,5-9H,10H2,2-3H3
InChIKeyHAOSMCQBXJCSSD-UHFFFAOYSA-N
XLogP1.28
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-N,5-dimethyl-N-(2-phenoxyethyl)-1,2,4-triazole-3-carboxamide
CID 24546553
N-(2-cyanoethyl)-N-methyl-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 78796847
N,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-1-phenyl-1,2,4-triazole-3-carboxamide
CID 42692565
1-(4-chlorophenyl)-5-methyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide
CID 24542740
N-(3-amino-2,2-dimethylpropyl)-N-methyl-1,5-diphenyl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119653023
N-(cyclopropylmethyl)-1-(4-fluorophenyl)-N,5-dimethyl-1,2,4-triazole-3-carboxamide
CID 71940416
(4-ethylpiperazin-1-yl)-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)methanone
CID 42692541
2-[methyl-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]acetic acid
CID 119172044
5-methyl-N-(2-morpholin-4-ylethyl)-1-phenyl-1,2,4-triazole-3-carboxamide
CID 42692539
(4-benzylpiperazin-1-yl)-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)methanone
CID 42880815
N,1-dimethyl-3-phenyl-N-prop-2-ynylpyrazole-4-carboxamide
CID 99832496
N,2-dimethyl-N-prop-2-ynylimidazo[1,2-a]pyridine-3-carboxamide
CID 126470164

Frequently Asked Questions

What is the IUPAC name of N,5-dimethyl-1-phenyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N,5-dimethyl-1-phenyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide (CID 42656765) is N,5-dimethyl-1-phenyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N,5-dimethyl-1-phenyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N,5-dimethyl-1-phenyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide is C#CCN(C)C(=O)c1nc(C)n(-c2ccccc2)n1.
What is the InChIKey of N,5-dimethyl-1-phenyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide?
The InChIKey is HAOSMCQBXJCSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O/c1-4-10-17(3)14(19)13-15-11(2)18(16-13)12-8-6-5-7-9-12/h1,5-9H,10H2,2-3H3.
What are the key properties of N,5-dimethyl-1-phenyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide?
N,5-dimethyl-1-phenyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide has a molecular weight of 254.29 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-dimethyl-1-phenyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 42656765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).