1-(4-methylphenyl)-N-prop-2-enyl-1,2,4-triazole-3-carboxamide

C13H14N4O — CID 42656771

IUPAC1-(4-methylphenyl)-N-prop-2-enyl-1,2,4-triazole-3-carboxamide
SMILESC=CCNC(=O)c1ncn(-c2ccc(C)cc2)n1
InChIInChI=1S/C13H14N4O/c1-3-8-14-13(18)12-15-9-17(16-12)11-6-4-10(2)5-7-11/h3-7,9H,1,8H2,2H3,(H,14,18)
InChIKeyCNERDVOZPCFLTM-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.49
Rot. Bonds4

About 1-(4-methylphenyl)-N-prop-2-enyl-1,2,4-triazole-3-carboxamide

1-(4-methylphenyl)-N-prop-2-enyl-1,2,4-triazole-3-carboxamide (PubChem CID 42656771) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 1-(4-methylphenyl)-N-prop-2-enyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)-N-prop-2-enyl-1,2,4-triazole-3-carboxamide
PubChem CID42656771
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name1-(4-methylphenyl)-N-prop-2-enyl-1,2,4-triazole-3-carboxamide
SMILESC=CCNC(=O)c1ncn(-c2ccc(C)cc2)n1
InChIInChI=1S/C13H14N4O/c1-3-8-14-13(18)12-15-9-17(16-12)11-6-4-10(2)5-7-11/h3-7,9H,1,8H2,2H3,(H,14,18)
InChIKeyCNERDVOZPCFLTM-UHFFFAOYSA-N
XLogP1.49
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 144636542
ethane;methyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate
CID 144636551
ethyl 4-[[1-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]amino]benzoate
CID 24825050
ethyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate
CID 71304242
N-(2-bicyclo[2.2.1]heptanyl)-1-(4-methylphenyl)-1,2,4-triazole-3-carboxamide
CID 42880858
4-chloro-1-(4-methylphenyl)-N-prop-2-enylpyrazole-5-carboxamide
CID 4637238
5-(4-methylanilino)-N-prop-2-enylpyridine-2-carboxamide
CID 109180319
5,6-dimethyl-N-prop-2-enyl-1,2,4-triazine-3-carboxamide
CID 10012796
3-methyl-4-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]butanoic acid
CID 120536966
1-phenyl-N-prop-2-enylpyrazole-3-carboxamide
CID 60756667
N-prop-2-enyl-4-[4-(prop-2-enylcarbamoyl)phenyl]benzamide
CID 3714314
5-(4-methylanilino)-N-prop-2-enylpyridine-3-carboxamide
CID 109224039

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-N-prop-2-enyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(4-methylphenyl)-N-prop-2-enyl-1,2,4-triazole-3-carboxamide (CID 42656771) is 1-(4-methylphenyl)-N-prop-2-enyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)-N-prop-2-enyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)-N-prop-2-enyl-1,2,4-triazole-3-carboxamide is C=CCNC(=O)c1ncn(-c2ccc(C)cc2)n1.
What is the InChIKey of 1-(4-methylphenyl)-N-prop-2-enyl-1,2,4-triazole-3-carboxamide?
The InChIKey is CNERDVOZPCFLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-3-8-14-13(18)12-15-9-17(16-12)11-6-4-10(2)5-7-11/h3-7,9H,1,8H2,2H3,(H,14,18).
What are the key properties of 1-(4-methylphenyl)-N-prop-2-enyl-1,2,4-triazole-3-carboxamide?
1-(4-methylphenyl)-N-prop-2-enyl-1,2,4-triazole-3-carboxamide has a molecular weight of 242.28 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-N-prop-2-enyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 42656771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).