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'}

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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).