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

C22H23N7O3 — CID 14951065

IUPAC2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]acetic acid
SMILESCCCCc1nn(CC(=O)O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C22H23N7O3/c1-2-3-8-19-25-29(14-20(30)31)22(32)28(19)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)21-23-26-27-24-21/h4-7,9-12H,2-3,8,13-14H2,1H3,(H,30,31)(H,23,24,26,27)
InChIKeyRGLJSZWMSYPTER-UHFFFAOYSA-N
MW433.47 g/mol
LogP2.37
Rot. Bonds9

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

2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]acetic acid (PubChem CID 14951065) has the molecular formula C22H23N7O3 and a molecular weight of 433.47 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]acetic 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]acetic acid
PubChem CID14951065
Molecular FormulaC22H23N7O3
Molecular Weight433.47 g/mol
Exact Mass433.19
IUPAC Name2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]acetic acid
SMILESCCCCc1nn(CC(=O)O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C22H23N7O3/c1-2-3-8-19-25-29(14-20(30)31)22(32)28(19)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)21-23-26-27-24-21/h4-7,9-12H,2-3,8,13-14H2,1H3,(H,30,31)(H,23,24,26,27)
InChIKeyRGLJSZWMSYPTER-UHFFFAOYSA-N
XLogP2.37
TPSA131.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 52.37
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]acetic acid with MolForge

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Related Compounds

Valsartan
CID 60846
Valsartan, D-
CID 5284633
N-(1-Oxopentyl)-N-((2'-(2H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)valine
CID 5650
SC 51316
CID 131654
5-butyl-2-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 10140613
5-butyl-2-pentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 10160805
methyl 5-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]pentanoate
CID 14951067
2-butan-2-yl-5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 9845644
2-(2-hydroxyethyl)-5-methyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 9982165
5-butyl-2-tert-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 10113613
5-butyl-2-(2-cyclohexylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 10140958
5-butyl-2-octyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 10141058

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]acetic 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]acetic acid (CID 14951065) is 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]acetic 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]acetic 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]acetic acid is CCCCc1nn(CC(=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]acetic acid?
The InChIKey is RGLJSZWMSYPTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O3/c1-2-3-8-19-25-29(14-20(30)31)22(32)28(19)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)21-23-26-27-24-21/h4-7,9-12H,2-3,8,13-14H2,1H3,(H,30,31)(H,23,24,26,27).
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]acetic acid?
2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 433.47 g/mol, XLogP of 2.37, 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]acetic acid is sourced from PubChem (CID 14951065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).