N-(3-methylbutyl)-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide

C23H28N4O — CID 42693200

IUPACN-(3-methylbutyl)-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide
SMILESCc1ccccc1-n1nc(C(=O)NCCC(C)C)nc1CCc1ccccc1
InChIInChI=1S/C23H28N4O/c1-17(2)15-16-24-23(28)22-25-21(14-13-19-10-5-4-6-11-19)27(26-22)20-12-8-7-9-18(20)3/h4-12,17H,13-16H2,1-3H3,(H,24,28)
InChIKeyNAGSHRACRUSGRF-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.14
Rot. Bonds8

About N-(3-methylbutyl)-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide

N-(3-methylbutyl)-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 42693200) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is N-(3-methylbutyl)-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide
PubChem CID42693200
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC NameN-(3-methylbutyl)-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide
SMILESCc1ccccc1-n1nc(C(=O)NCCC(C)C)nc1CCc1ccccc1
InChIInChI=1S/C23H28N4O/c1-17(2)15-16-24-23(28)22-25-21(14-13-19-10-5-4-6-11-19)27(26-22)20-12-8-7-9-18(20)3/h4-12,17H,13-16H2,1-3H3,(H,24,28)
InChIKeyNAGSHRACRUSGRF-UHFFFAOYSA-N
XLogP4.14
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(3-methylbutyl)-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide (CID 42693200) is N-(3-methylbutyl)-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide is Cc1ccccc1-n1nc(C(=O)NCCC(C)C)nc1CCc1ccccc1.
What is the InChIKey of N-(3-methylbutyl)-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is NAGSHRACRUSGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O/c1-17(2)15-16-24-23(28)22-25-21(14-13-19-10-5-4-6-11-19)27(26-22)20-12-8-7-9-18(20)3/h4-12,17H,13-16H2,1-3H3,(H,24,28).
What are the key properties of N-(3-methylbutyl)-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide?
N-(3-methylbutyl)-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 376.50 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 42693200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).