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

C28H27N7O3S — CID 10325037

IUPAC2-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfinylmethyl]benzoic acid
SMILESCCCCc1nnc(S(=O)Cc2ccccc2C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H27N7O3S/c1-2-3-12-25-29-32-28(39(38)18-21-8-4-5-10-23(21)27(36)37)35(25)17-19-13-15-20(16-14-19)22-9-6-7-11-24(22)26-30-33-34-31-26/h4-11,13-16H,2-3,12,17-18H2,1H3,(H,36,37)(H,30,31,33,34)
InChIKeyXAIIFBHGQNLXOY-UHFFFAOYSA-N
MW541.64 g/mol
LogP4.52
Rot. Bonds11

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

2-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfinylmethyl]benzoic acid (PubChem CID 10325037) has the molecular formula C28H27N7O3S and a molecular weight of 541.64 g/mol. Its IUPAC name is 2-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfinylmethyl]benzoic acid
PubChem CID10325037
Molecular FormulaC28H27N7O3S
Molecular Weight541.64 g/mol
Exact Mass541.19
IUPAC Name2-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfinylmethyl]benzoic acid
SMILESCCCCc1nnc(S(=O)Cc2ccccc2C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H27N7O3S/c1-2-3-12-25-29-32-28(39(38)18-21-8-4-5-10-23(21)27(36)37)35(25)17-19-13-15-20(16-14-19)22-9-6-7-11-24(22)26-30-33-34-31-26/h4-11,13-16H,2-3,12,17-18H2,1H3,(H,36,37)(H,30,31,33,34)
InChIKeyXAIIFBHGQNLXOY-UHFFFAOYSA-N
XLogP4.52
TPSA139.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.64
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfinylmethyl]benzoic acid?
The IUPAC name of 2-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfinylmethyl]benzoic acid (CID 10325037) is 2-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfinylmethyl]benzoic acid.
What is the SMILES notation for 2-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfinylmethyl]benzoic acid?
The canonical SMILES for 2-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfinylmethyl]benzoic acid is CCCCc1nnc(S(=O)Cc2ccccc2C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfinylmethyl]benzoic acid?
The InChIKey is XAIIFBHGQNLXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O3S/c1-2-3-12-25-29-32-28(39(38)18-21-8-4-5-10-23(21)27(36)37)35(25)17-19-13-15-20(16-14-19)22-9-6-7-11-24(22)26-30-33-34-31-26/h4-11,13-16H,2-3,12,17-18H2,1H3,(H,36,37)(H,30,31,33,34).
What are the key properties of 2-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfinylmethyl]benzoic acid?
2-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfinylmethyl]benzoic acid has a molecular weight of 541.64 g/mol, XLogP of 4.52, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfinylmethyl]benzoic acid is sourced from PubChem (CID 10325037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).