N-butyl-1-(3,5-dimethylphenyl)-5-methyltriazole-4-carboxamide

C16H22N4O — CID 27234925

IUPACN-butyl-1-(3,5-dimethylphenyl)-5-methyltriazole-4-carboxamide
SMILESCCCCNC(=O)c1nnn(-c2cc(C)cc(C)c2)c1C
InChIInChI=1S/C16H22N4O/c1-5-6-7-17-16(21)15-13(4)20(19-18-15)14-9-11(2)8-12(3)10-14/h8-10H,5-7H2,1-4H3,(H,17,21)
InChIKeyXJXODLXRALSKQY-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.72
Rot. Bonds5

About N-butyl-1-(3,5-dimethylphenyl)-5-methyltriazole-4-carboxamide

N-butyl-1-(3,5-dimethylphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 27234925) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is N-butyl-1-(3,5-dimethylphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-butyl-1-(3,5-dimethylphenyl)-5-methyltriazole-4-carboxamide
PubChem CID27234925
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC NameN-butyl-1-(3,5-dimethylphenyl)-5-methyltriazole-4-carboxamide
SMILESCCCCNC(=O)c1nnn(-c2cc(C)cc(C)c2)c1C
InChIInChI=1S/C16H22N4O/c1-5-6-7-17-16(21)15-13(4)20(19-18-15)14-9-11(2)8-12(3)10-14/h8-10H,5-7H2,1-4H3,(H,17,21)
InChIKeyXJXODLXRALSKQY-UHFFFAOYSA-N
XLogP2.72
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-butyl-1-(3,5-dimethylphenyl)-5-methyltriazole-4-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

1-(4-bromo-3-methylphenyl)-N-butyl-5-methyltriazole-4-carboxamide
CID 46858155
N-butyl-3,5-dimethylbenzamide
CID 17190927
1-(3,5-dimethylphenyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methyltriazole-4-carboxamide
CID 171132678
7-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]heptanoic acid
CID 119227588
1-(3-chlorophenyl)-N-(3-ethoxypropyl)-5-methyltriazole-4-carboxamide
CID 46858042
N-(3,5-dimethoxyphenyl)-1-(3,5-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 22516262
1-(3-fluoro-4-methylphenyl)-N-(3-methoxypropyl)-5-methyltriazole-4-carboxamide
CID 46858088
1-(3-chlorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-5-methyltriazole-4-carboxamide
CID 55955481
1-(3,5-dimethylphenyl)-5-propyltriazole-4-carboxylic acid
CID 43325121
5-methyl-1-(3-methylphenyl)-N-(3-quinolin-8-yloxypropyl)triazole-4-carboxamide
CID 56585569
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide
CID 119429865
N-[4-(4-fluorophenoxy)butyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 55598581

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(3,5-dimethylphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-butyl-1-(3,5-dimethylphenyl)-5-methyltriazole-4-carboxamide (CID 27234925) is N-butyl-1-(3,5-dimethylphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-butyl-1-(3,5-dimethylphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-butyl-1-(3,5-dimethylphenyl)-5-methyltriazole-4-carboxamide is CCCCNC(=O)c1nnn(-c2cc(C)cc(C)c2)c1C.
What is the InChIKey of N-butyl-1-(3,5-dimethylphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is XJXODLXRALSKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-5-6-7-17-16(21)15-13(4)20(19-18-15)14-9-11(2)8-12(3)10-14/h8-10H,5-7H2,1-4H3,(H,17,21).
What are the key properties of N-butyl-1-(3,5-dimethylphenyl)-5-methyltriazole-4-carboxamide?
N-butyl-1-(3,5-dimethylphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 286.38 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(3,5-dimethylphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 27234925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).