N-benzyl-N-butan-2-yl-5-methyl-2-phenyltriazole-4-carboxamide

C21H24N4O — CID 43025121

IUPACN-benzyl-N-butan-2-yl-5-methyl-2-phenyltriazole-4-carboxamide
SMILESCCC(C)N(Cc1ccccc1)C(=O)c1nn(-c2ccccc2)nc1C
InChIInChI=1S/C21H24N4O/c1-4-16(2)24(15-18-11-7-5-8-12-18)21(26)20-17(3)22-25(23-20)19-13-9-6-10-14-19/h5-14,16H,4,15H2,1-3H3
InChIKeyAQKOQCOBXGYXIR-UHFFFAOYSA-N
MW348.45 g/mol
LogP4.02
Rot. Bonds6

About N-benzyl-N-butan-2-yl-5-methyl-2-phenyltriazole-4-carboxamide

N-benzyl-N-butan-2-yl-5-methyl-2-phenyltriazole-4-carboxamide (PubChem CID 43025121) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is N-benzyl-N-butan-2-yl-5-methyl-2-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-butan-2-yl-5-methyl-2-phenyltriazole-4-carboxamide
PubChem CID43025121
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC NameN-benzyl-N-butan-2-yl-5-methyl-2-phenyltriazole-4-carboxamide
SMILESCCC(C)N(Cc1ccccc1)C(=O)c1nn(-c2ccccc2)nc1C
InChIInChI=1S/C21H24N4O/c1-4-16(2)24(15-18-11-7-5-8-12-18)21(26)20-17(3)22-25(23-20)19-13-9-6-10-14-19/h5-14,16H,4,15H2,1-3H3
InChIKeyAQKOQCOBXGYXIR-UHFFFAOYSA-N
XLogP4.02
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-butan-2-yl-5-methyl-2-phenyltriazole-4-carboxamide?
The IUPAC name of N-benzyl-N-butan-2-yl-5-methyl-2-phenyltriazole-4-carboxamide (CID 43025121) is N-benzyl-N-butan-2-yl-5-methyl-2-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-benzyl-N-butan-2-yl-5-methyl-2-phenyltriazole-4-carboxamide?
The canonical SMILES for N-benzyl-N-butan-2-yl-5-methyl-2-phenyltriazole-4-carboxamide is CCC(C)N(Cc1ccccc1)C(=O)c1nn(-c2ccccc2)nc1C.
What is the InChIKey of N-benzyl-N-butan-2-yl-5-methyl-2-phenyltriazole-4-carboxamide?
The InChIKey is AQKOQCOBXGYXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-4-16(2)24(15-18-11-7-5-8-12-18)21(26)20-17(3)22-25(23-20)19-13-9-6-10-14-19/h5-14,16H,4,15H2,1-3H3.
What are the key properties of N-benzyl-N-butan-2-yl-5-methyl-2-phenyltriazole-4-carboxamide?
N-benzyl-N-butan-2-yl-5-methyl-2-phenyltriazole-4-carboxamide has a molecular weight of 348.45 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-butan-2-yl-5-methyl-2-phenyltriazole-4-carboxamide is sourced from PubChem (CID 43025121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).