1-(3-methylphenyl)-N-(2-methylpropyl)-5-phenyl-1,2,4-triazole-3-carboxamide

C20H22N4O — CID 42692739

IUPAC1-(3-methylphenyl)-N-(2-methylpropyl)-5-phenyl-1,2,4-triazole-3-carboxamide
SMILESCc1cccc(-n2nc(C(=O)NCC(C)C)nc2-c2ccccc2)c1
InChIInChI=1S/C20H22N4O/c1-14(2)13-21-20(25)18-22-19(16-9-5-4-6-10-16)24(23-18)17-11-7-8-15(3)12-17/h4-12,14H,13H2,1-3H3,(H,21,25)
InChIKeyYTMLLJCQUDDSHC-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.63
Rot. Bonds5

About 1-(3-methylphenyl)-N-(2-methylpropyl)-5-phenyl-1,2,4-triazole-3-carboxamide

1-(3-methylphenyl)-N-(2-methylpropyl)-5-phenyl-1,2,4-triazole-3-carboxamide (PubChem CID 42692739) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-(3-methylphenyl)-N-(2-methylpropyl)-5-phenyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-methylphenyl)-N-(2-methylpropyl)-5-phenyl-1,2,4-triazole-3-carboxamide
PubChem CID42692739
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name1-(3-methylphenyl)-N-(2-methylpropyl)-5-phenyl-1,2,4-triazole-3-carboxamide
SMILESCc1cccc(-n2nc(C(=O)NCC(C)C)nc2-c2ccccc2)c1
InChIInChI=1S/C20H22N4O/c1-14(2)13-21-20(25)18-22-19(16-9-5-4-6-10-16)24(23-18)17-11-7-8-15(3)12-17/h4-12,14H,13H2,1-3H3,(H,21,25)
InChIKeyYTMLLJCQUDDSHC-UHFFFAOYSA-N
XLogP3.63
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3-methylphenyl)-N-(2-methylpropyl)-5-phenyl-1,2,4-triazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-N-(2-methylpropyl)-5-phenyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(3-methylphenyl)-N-(2-methylpropyl)-5-phenyl-1,2,4-triazole-3-carboxamide (CID 42692739) is 1-(3-methylphenyl)-N-(2-methylpropyl)-5-phenyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(3-methylphenyl)-N-(2-methylpropyl)-5-phenyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(3-methylphenyl)-N-(2-methylpropyl)-5-phenyl-1,2,4-triazole-3-carboxamide is Cc1cccc(-n2nc(C(=O)NCC(C)C)nc2-c2ccccc2)c1.
What is the InChIKey of 1-(3-methylphenyl)-N-(2-methylpropyl)-5-phenyl-1,2,4-triazole-3-carboxamide?
The InChIKey is YTMLLJCQUDDSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-14(2)13-21-20(25)18-22-19(16-9-5-4-6-10-16)24(23-18)17-11-7-8-15(3)12-17/h4-12,14H,13H2,1-3H3,(H,21,25).
What are the key properties of 1-(3-methylphenyl)-N-(2-methylpropyl)-5-phenyl-1,2,4-triazole-3-carboxamide?
1-(3-methylphenyl)-N-(2-methylpropyl)-5-phenyl-1,2,4-triazole-3-carboxamide has a molecular weight of 334.42 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-N-(2-methylpropyl)-5-phenyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 42692739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).