5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-2-carboxylic acid

C22H22N6O2 — CID 10408794

IUPAC5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-2-carboxylic acid
SMILESCCCCc1cnc(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C22H22N6O2/c1-2-3-6-17-13-23-21(22(29)30)28(17)14-15-9-11-16(12-10-15)18-7-4-5-8-19(18)20-24-26-27-25-20/h4-5,7-13H,2-3,6,14H2,1H3,(H,29,30)(H,24,25,26,27)
InChIKeyIGHOXCLPGGDPRG-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.82
Rot. Bonds8

About 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-2-carboxylic acid

5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-2-carboxylic acid (PubChem CID 10408794) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-2-carboxylic acid.

Molecular Properties

Compound Name5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-2-carboxylic acid
PubChem CID10408794
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-2-carboxylic acid
SMILESCCCCc1cnc(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C22H22N6O2/c1-2-3-6-17-13-23-21(22(29)30)28(17)14-15-9-11-16(12-10-15)18-7-4-5-8-19(18)20-24-26-27-25-20/h4-5,7-13H,2-3,6,14H2,1H3,(H,29,30)(H,24,25,26,27)
InChIKeyIGHOXCLPGGDPRG-UHFFFAOYSA-N
XLogP3.82
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-2-carboxylic acid?
The IUPAC name of 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-2-carboxylic acid (CID 10408794) is 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-2-carboxylic acid.
What is the SMILES notation for 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-2-carboxylic acid?
The canonical SMILES for 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-2-carboxylic acid is CCCCc1cnc(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-2-carboxylic acid?
The InChIKey is IGHOXCLPGGDPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-2-3-6-17-13-23-21(22(29)30)28(17)14-15-9-11-16(12-10-15)18-7-4-5-8-19(18)20-24-26-27-25-20/h4-5,7-13H,2-3,6,14H2,1H3,(H,29,30)(H,24,25,26,27).
What are the key properties of 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-2-carboxylic acid?
5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-2-carboxylic acid has a molecular weight of 402.46 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-2-carboxylic acid is sourced from PubChem (CID 10408794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).