2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-2-phenylacetic acid

C28H27N7O3 — CID 14956800

IUPAC2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-2-phenylacetic acid
SMILESCCCCc1nn(C(C(=O)O)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H27N7O3/c1-2-3-13-24-31-35(25(27(36)37)21-9-5-4-6-10-21)28(38)34(24)18-19-14-16-20(17-15-19)22-11-7-8-12-23(22)26-29-32-33-30-26/h4-12,14-17,25H,2-3,13,18H2,1H3,(H,36,37)(H,29,30,32,33)
InChIKeyHECADOVVTBUIIE-UHFFFAOYSA-N
MW509.57 g/mol
LogP3.96
Rot. Bonds10

About 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-2-phenylacetic acid

2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-2-phenylacetic acid (PubChem CID 14956800) has the molecular formula C28H27N7O3 and a molecular weight of 509.57 g/mol. Its IUPAC name is 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-2-phenylacetic acid
PubChem CID14956800
Molecular FormulaC28H27N7O3
Molecular Weight509.57 g/mol
Exact Mass509.22
IUPAC Name2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-2-phenylacetic acid
SMILESCCCCc1nn(C(C(=O)O)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H27N7O3/c1-2-3-13-24-31-35(25(27(36)37)21-9-5-4-6-10-21)28(38)34(24)18-19-14-16-20(17-15-19)22-11-7-8-12-23(22)26-29-32-33-30-26/h4-12,14-17,25H,2-3,13,18H2,1H3,(H,36,37)(H,29,30,32,33)
InChIKeyHECADOVVTBUIIE-UHFFFAOYSA-N
XLogP3.96
TPSA131.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-2-phenylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-2-phenylacetic acid?
The IUPAC name of 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-2-phenylacetic acid (CID 14956800) is 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-2-phenylacetic acid.
What is the SMILES notation for 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-2-phenylacetic acid?
The canonical SMILES for 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-2-phenylacetic acid is CCCCc1nn(C(C(=O)O)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-2-phenylacetic acid?
The InChIKey is HECADOVVTBUIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O3/c1-2-3-13-24-31-35(25(27(36)37)21-9-5-4-6-10-21)28(38)34(24)18-19-14-16-20(17-15-19)22-11-7-8-12-23(22)26-29-32-33-30-26/h4-12,14-17,25H,2-3,13,18H2,1H3,(H,36,37)(H,29,30,32,33).
What are the key properties of 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-2-phenylacetic acid?
2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-2-phenylacetic acid has a molecular weight of 509.57 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-2-phenylacetic acid is sourced from PubChem (CID 14956800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).