2-butyl-5-methylsulfanyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylic acid

C23H24N6O2S — CID 67710440

IUPAC2-butyl-5-methylsulfanyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylic acid
SMILESCCCCc1nc(SC)c(C(=O)O)n1Cc1ccc(-c2ccccc2)c(-c2nn[nH]n2)c1
InChIInChI=1S/C23H24N6O2S/c1-3-4-10-19-24-22(32-2)20(23(30)31)29(19)14-15-11-12-17(16-8-6-5-7-9-16)18(13-15)21-25-27-28-26-21/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,30,31)(H,25,26,27,28)
InChIKeyXKNNCFPSTOXBEX-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.54
Rot. Bonds9

About 2-butyl-5-methylsulfanyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylic acid

2-butyl-5-methylsulfanyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylic acid (PubChem CID 67710440) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-butyl-5-methylsulfanyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-butyl-5-methylsulfanyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylic acid
PubChem CID67710440
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC Name2-butyl-5-methylsulfanyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylic acid
SMILESCCCCc1nc(SC)c(C(=O)O)n1Cc1ccc(-c2ccccc2)c(-c2nn[nH]n2)c1
InChIInChI=1S/C23H24N6O2S/c1-3-4-10-19-24-22(32-2)20(23(30)31)29(19)14-15-11-12-17(16-8-6-5-7-9-16)18(13-15)21-25-27-28-26-21/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,30,31)(H,25,26,27,28)
InChIKeyXKNNCFPSTOXBEX-UHFFFAOYSA-N
XLogP4.54
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-butyl-5-methylsulfanyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylic acid with MolForge

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Related Compounds

potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19742967
potassium;2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid;hydride
CID 173358745
[2-butyl-5-chloro-1-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methanol
CID 67680027
2-butyl-6-ethyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidin-4-one
CID 67940252
2-butyl-5-chloro-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid
CID 19925908
potassium;[2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methanol;hydride
CID 173289798
5-chloro-1-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-2-propylimidazole-4-carboxylic acid
CID 67593224
3-[[4-[5-(4-acetylphenyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid
CID 167709541
1-ethoxycarbonyloxyethyl 2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate
CID 19091497
2-butyl-5-chloro-3-[[4-[5-(1H-indol-3-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 138744189
2-butyl-4,7-bis(methylsulfanyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine
CID 67947291
3-[(4-boronophenyl)methyl]-2-butyl-5-methylsulfanylimidazole-4-carboxylic acid
CID 18987819

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-methylsulfanyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylic acid?
The IUPAC name of 2-butyl-5-methylsulfanyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylic acid (CID 67710440) is 2-butyl-5-methylsulfanyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 2-butyl-5-methylsulfanyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 2-butyl-5-methylsulfanyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylic acid is CCCCc1nc(SC)c(C(=O)O)n1Cc1ccc(-c2ccccc2)c(-c2nn[nH]n2)c1.
What is the InChIKey of 2-butyl-5-methylsulfanyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylic acid?
The InChIKey is XKNNCFPSTOXBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-3-4-10-19-24-22(32-2)20(23(30)31)29(19)14-15-11-12-17(16-8-6-5-7-9-16)18(13-15)21-25-27-28-26-21/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,30,31)(H,25,26,27,28).
What are the key properties of 2-butyl-5-methylsulfanyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylic acid?
2-butyl-5-methylsulfanyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylic acid has a molecular weight of 448.55 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-methylsulfanyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 67710440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).