1-(4-ethylphenyl)-N-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxamide

C21H24N4O — CID 53332727

IUPAC1-(4-ethylphenyl)-N-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxamide
SMILESCCc1ccc(-n2cc(C(=O)NCc3ccc(C(C)C)cc3)nn2)cc1
InChIInChI=1S/C21H24N4O/c1-4-16-7-11-19(12-8-16)25-14-20(23-24-25)21(26)22-13-17-5-9-18(10-6-17)15(2)3/h5-12,14-15H,4,13H2,1-3H3,(H,22,26)
InChIKeyMLGYAFUUHFTWED-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.88
Rot. Bonds6

About 1-(4-ethylphenyl)-N-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxamide

1-(4-ethylphenyl)-N-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxamide (PubChem CID 53332727) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-N-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-ethylphenyl)-N-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxamide
PubChem CID53332727
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name1-(4-ethylphenyl)-N-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxamide
SMILESCCc1ccc(-n2cc(C(=O)NCc3ccc(C(C)C)cc3)nn2)cc1
InChIInChI=1S/C21H24N4O/c1-4-16-7-11-19(12-8-16)25-14-20(23-24-25)21(26)22-13-17-5-9-18(10-6-17)15(2)3/h5-12,14-15H,4,13H2,1-3H3,(H,22,26)
InChIKeyMLGYAFUUHFTWED-UHFFFAOYSA-N
XLogP3.88
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid
CID 155517370
[(1R)-2-(4-chlorophenyl)-1-[(1-phenyltriazole-4-carbonyl)amino]ethyl]boronic acid
CID 155552083
[(1R)-3-methyl-1-[(1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid
CID 155554765
1-[1-(4-methylphenyl)ethyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 6483911
N-(3-fluorophenyl)-5-methyl-1-[4-(propan-2-yl)phenyl]-1H-1,2,3-triazole-4-carboxamide
CID 16648950
(2-Methylphenyl)-[1-(4-propan-2-ylphenyl)triazol-4-yl]methanone
CID 71681516
(2-Aminophenyl)-[1-(4-propan-2-ylphenyl)triazol-4-yl]methanone
CID 71681680
(3-Aminophenyl)-[1-(4-propan-2-ylphenyl)triazol-4-yl]methanone
CID 71681681
(4-Aminophenyl)-[1-(4-propan-2-ylphenyl)triazol-4-yl]methanone
CID 71681682
(2-aminophenyl)(1-(3-isopropylphenyl)-1H-1,2,3-triazol-4-yl)methanone
CID 71681838
2-phenyl-N-(4-pyrrolidin-3-ylphenyl)triazole-4-carboxamide
CID 73426002
1-Phenethyl-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-2-ylmethyl)-amide
CID 644529

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-N-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-(4-ethylphenyl)-N-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxamide (CID 53332727) is 1-(4-ethylphenyl)-N-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-ethylphenyl)-N-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-(4-ethylphenyl)-N-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxamide is CCc1ccc(-n2cc(C(=O)NCc3ccc(C(C)C)cc3)nn2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-N-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxamide?
The InChIKey is MLGYAFUUHFTWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-4-16-7-11-19(12-8-16)25-14-20(23-24-25)21(26)22-13-17-5-9-18(10-6-17)15(2)3/h5-12,14-15H,4,13H2,1-3H3,(H,22,26).
What are the key properties of 1-(4-ethylphenyl)-N-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxamide?
1-(4-ethylphenyl)-N-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxamide has a molecular weight of 348.45 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-N-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 53332727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).