1-(4-methylphenyl)-N-pentyltriazole-4-carboxamide

C15H20N4O — CID 20973744

IUPAC1-(4-methylphenyl)-N-pentyltriazole-4-carboxamide
SMILESCCCCCNC(=O)c1cn(-c2ccc(C)cc2)nn1
InChIInChI=1S/C15H20N4O/c1-3-4-5-10-16-15(20)14-11-19(18-17-14)13-8-6-12(2)7-9-13/h6-9,11H,3-5,10H2,1-2H3,(H,16,20)
InChIKeyKTCGZALSKHLXDY-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.50
Rot. Bonds6

About 1-(4-methylphenyl)-N-pentyltriazole-4-carboxamide

1-(4-methylphenyl)-N-pentyltriazole-4-carboxamide (PubChem CID 20973744) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is 1-(4-methylphenyl)-N-pentyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)-N-pentyltriazole-4-carboxamide
PubChem CID20973744
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name1-(4-methylphenyl)-N-pentyltriazole-4-carboxamide
SMILESCCCCCNC(=O)c1cn(-c2ccc(C)cc2)nn1
InChIInChI=1S/C15H20N4O/c1-3-4-5-10-16-15(20)14-11-19(18-17-14)13-8-6-12(2)7-9-13/h6-9,11H,3-5,10H2,1-2H3,(H,16,20)
InChIKeyKTCGZALSKHLXDY-UHFFFAOYSA-N
XLogP2.50
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.50
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 1-(4-methylphenyl)-N-pentyltriazole-4-carboxamide?
The IUPAC name of 1-(4-methylphenyl)-N-pentyltriazole-4-carboxamide (CID 20973744) is 1-(4-methylphenyl)-N-pentyltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)-N-pentyltriazole-4-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)-N-pentyltriazole-4-carboxamide is CCCCCNC(=O)c1cn(-c2ccc(C)cc2)nn1.
What is the InChIKey of 1-(4-methylphenyl)-N-pentyltriazole-4-carboxamide?
The InChIKey is KTCGZALSKHLXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c1-3-4-5-10-16-15(20)14-11-19(18-17-14)13-8-6-12(2)7-9-13/h6-9,11H,3-5,10H2,1-2H3,(H,16,20).
What are the key properties of 1-(4-methylphenyl)-N-pentyltriazole-4-carboxamide?
1-(4-methylphenyl)-N-pentyltriazole-4-carboxamide has a molecular weight of 272.35 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-N-pentyltriazole-4-carboxamide is sourced from PubChem (CID 20973744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).