1-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-5-methyltriazole-4-carboxamide

C21H24N4O — CID 46858321

IUPAC1-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-5-methyltriazole-4-carboxamide
SMILESCCc1ccc(CNC(=O)c2nnn(-c3ccc(C)c(C)c3)c2C)cc1
InChIInChI=1S/C21H24N4O/c1-5-17-7-9-18(10-8-17)13-22-21(26)20-16(4)25(24-23-20)19-11-6-14(2)15(3)12-19/h6-12H,5,13H2,1-4H3,(H,22,26)
InChIKeyQKMGCNRYQKKQTN-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.68
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-5-methyltriazole-4-carboxamide

1-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-5-methyltriazole-4-carboxamide (PubChem CID 46858321) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-5-methyltriazole-4-carboxamide
PubChem CID46858321
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name1-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-5-methyltriazole-4-carboxamide
SMILESCCc1ccc(CNC(=O)c2nnn(-c3ccc(C)c(C)c3)c2C)cc1
InChIInChI=1S/C21H24N4O/c1-5-17-7-9-18(10-8-17)13-22-21(26)20-16(4)25(24-23-20)19-11-6-14(2)15(3)12-19/h6-12H,5,13H2,1-4H3,(H,22,26)
InChIKeyQKMGCNRYQKKQTN-UHFFFAOYSA-N
XLogP3.68
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-5-methyltriazole-4-carboxamide (CID 46858321) is 1-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-5-methyltriazole-4-carboxamide is CCc1ccc(CNC(=O)c2nnn(-c3ccc(C)c(C)c3)c2C)cc1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-5-methyltriazole-4-carboxamide?
The InChIKey is QKMGCNRYQKKQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-5-17-7-9-18(10-8-17)13-22-21(26)20-16(4)25(24-23-20)19-11-6-14(2)15(3)12-19/h6-12H,5,13H2,1-4H3,(H,22,26).
What are the key properties of 1-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-5-methyltriazole-4-carboxamide?
1-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-5-methyltriazole-4-carboxamide has a molecular weight of 348.45 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 46858321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).