N-methyl-N-(3-methylbutyl)-1-phenyltriazole-4-carboxamide

C15H20N4O — CID 86929679

IUPACN-methyl-N-(3-methylbutyl)-1-phenyltriazole-4-carboxamide
SMILESCC(C)CCN(C)C(=O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C15H20N4O/c1-12(2)9-10-18(3)15(20)14-11-19(17-16-14)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3
InChIKeyOBPHIYSWWWQFQQ-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.39
Rot. Bonds5

About N-methyl-N-(3-methylbutyl)-1-phenyltriazole-4-carboxamide

N-methyl-N-(3-methylbutyl)-1-phenyltriazole-4-carboxamide (PubChem CID 86929679) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is N-methyl-N-(3-methylbutyl)-1-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-methyl-N-(3-methylbutyl)-1-phenyltriazole-4-carboxamide
PubChem CID86929679
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC NameN-methyl-N-(3-methylbutyl)-1-phenyltriazole-4-carboxamide
SMILESCC(C)CCN(C)C(=O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C15H20N4O/c1-12(2)9-10-18(3)15(20)14-11-19(17-16-14)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3
InChIKeyOBPHIYSWWWQFQQ-UHFFFAOYSA-N
XLogP2.39
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(3-methylbutyl)-1-phenyltriazole-4-carboxamide?
The IUPAC name of N-methyl-N-(3-methylbutyl)-1-phenyltriazole-4-carboxamide (CID 86929679) is N-methyl-N-(3-methylbutyl)-1-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-methyl-N-(3-methylbutyl)-1-phenyltriazole-4-carboxamide?
The canonical SMILES for N-methyl-N-(3-methylbutyl)-1-phenyltriazole-4-carboxamide is CC(C)CCN(C)C(=O)c1cn(-c2ccccc2)nn1.
What is the InChIKey of N-methyl-N-(3-methylbutyl)-1-phenyltriazole-4-carboxamide?
The InChIKey is OBPHIYSWWWQFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c1-12(2)9-10-18(3)15(20)14-11-19(17-16-14)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3.
What are the key properties of N-methyl-N-(3-methylbutyl)-1-phenyltriazole-4-carboxamide?
N-methyl-N-(3-methylbutyl)-1-phenyltriazole-4-carboxamide has a molecular weight of 272.35 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(3-methylbutyl)-1-phenyltriazole-4-carboxamide is sourced from PubChem (CID 86929679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).