5-benzyl-1-(4-methylphenyl)-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide

C20H18N4O — CID 42692876

IUPAC5-benzyl-1-(4-methylphenyl)-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide
SMILESC#CCNC(=O)c1nc(Cc2ccccc2)n(-c2ccc(C)cc2)n1
InChIInChI=1S/C20H18N4O/c1-3-13-21-20(25)19-22-18(14-16-7-5-4-6-8-16)24(23-19)17-11-9-15(2)10-12-17/h1,4-12H,13-14H2,2H3,(H,21,25)
InChIKeyJDVQKXUBDBEVQY-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.53
Rot. Bonds5

About 5-benzyl-1-(4-methylphenyl)-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide

5-benzyl-1-(4-methylphenyl)-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide (PubChem CID 42692876) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is 5-benzyl-1-(4-methylphenyl)-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-1-(4-methylphenyl)-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide
PubChem CID42692876
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name5-benzyl-1-(4-methylphenyl)-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide
SMILESC#CCNC(=O)c1nc(Cc2ccccc2)n(-c2ccc(C)cc2)n1
InChIInChI=1S/C20H18N4O/c1-3-13-21-20(25)19-22-18(14-16-7-5-4-6-8-16)24(23-19)17-11-9-15(2)10-12-17/h1,4-12H,13-14H2,2H3,(H,21,25)
InChIKeyJDVQKXUBDBEVQY-UHFFFAOYSA-N
XLogP2.53
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-benzyl-1-(4-methylphenyl)-N-(pyridin-2-ylmethyl)-1,2,4-triazole-3-carboxamide
CID 42880955
5-benzyl-1-(4-methylphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,2,4-triazole-3-carboxamide
CID 42692873
5-benzyl-1-phenyl-N-(3-phenylpropyl)-1,2,4-triazole-3-carboxamide
CID 42692840
1-(4-chlorophenyl)-5-methyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide
CID 24542740
5-benzyl-N-[(1-phenylcyclopropyl)methyl]-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide
CID 59531916
5-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 42692846
5-benzyl-N-(1-methylpiperidin-4-yl)-1-phenyl-1,2,4-triazole-3-carboxamide
CID 42692844
5-benzyl-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-1-phenyl-1,2,4-triazole-3-carboxamide
CID 42880948
(5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone
CID 42880944
5-benzyl-N-(2-hydroxy-2-phenylpropyl)-N-methyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide
CID 59532280
5-benzyl-N-pentyl-N-propyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide
CID 59532288
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-prop-2-ynylacetamide
CID 46418937

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-(4-methylphenyl)-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-1-(4-methylphenyl)-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide (CID 42692876) is 5-benzyl-1-(4-methylphenyl)-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-1-(4-methylphenyl)-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-1-(4-methylphenyl)-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide is C#CCNC(=O)c1nc(Cc2ccccc2)n(-c2ccc(C)cc2)n1.
What is the InChIKey of 5-benzyl-1-(4-methylphenyl)-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide?
The InChIKey is JDVQKXUBDBEVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O/c1-3-13-21-20(25)19-22-18(14-16-7-5-4-6-8-16)24(23-19)17-11-9-15(2)10-12-17/h1,4-12H,13-14H2,2H3,(H,21,25).
What are the key properties of 5-benzyl-1-(4-methylphenyl)-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide?
5-benzyl-1-(4-methylphenyl)-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide has a molecular weight of 330.39 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-(4-methylphenyl)-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 42692876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).