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

C27H25N7O3 — CID 14956759

IUPAC2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]benzoic acid
SMILESCCCCc1nn(-c2ccccc2C(=O)O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H25N7O3/c1-2-3-12-24-30-34(23-11-7-6-10-22(23)26(35)36)27(37)33(24)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)25-28-31-32-29-25/h4-11,13-16H,2-3,12,17H2,1H3,(H,35,36)(H,28,29,31,32)
InChIKeyMFYOOXJZGZRPSX-UHFFFAOYSA-N
MW495.54 g/mol
LogP3.97
Rot. Bonds9

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

2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]benzoic acid (PubChem CID 14956759) has the molecular formula C27H25N7O3 and a molecular weight of 495.54 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]benzoic 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]benzoic acid
PubChem CID14956759
Molecular FormulaC27H25N7O3
Molecular Weight495.54 g/mol
Exact Mass495.20
IUPAC Name2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]benzoic acid
SMILESCCCCc1nn(-c2ccccc2C(=O)O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H25N7O3/c1-2-3-12-24-30-34(23-11-7-6-10-22(23)26(35)36)27(37)33(24)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)25-28-31-32-29-25/h4-11,13-16H,2-3,12,17H2,1H3,(H,35,36)(H,28,29,31,32)
InChIKeyMFYOOXJZGZRPSX-UHFFFAOYSA-N
XLogP3.97
TPSA131.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]benzoic 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]benzoic acid (CID 14956759) is 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]benzoic 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]benzoic 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]benzoic acid is CCCCc1nn(-c2ccccc2C(=O)O)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]benzoic acid?
The InChIKey is MFYOOXJZGZRPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O3/c1-2-3-12-24-30-34(23-11-7-6-10-22(23)26(35)36)27(37)33(24)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)25-28-31-32-29-25/h4-11,13-16H,2-3,12,17H2,1H3,(H,35,36)(H,28,29,31,32).
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]benzoic acid?
2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]benzoic acid has a molecular weight of 495.54 g/mol, XLogP of 3.97, 9 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]benzoic acid is sourced from PubChem (CID 14956759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).