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

C28H27N7O2S — CID 10436877

IUPAC4-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
SMILESCCCCc1nnc(SCc2ccc(C(=O)O)cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H27N7O2S/c1-2-3-8-25-29-32-28(38-18-20-11-15-22(16-12-20)27(36)37)35(25)17-19-9-13-21(14-10-19)23-6-4-5-7-24(23)26-30-33-34-31-26/h4-7,9-16H,2-3,8,17-18H2,1H3,(H,36,37)(H,30,31,33,34)
InChIKeyBPJXTVAXRBARAT-UHFFFAOYSA-N
MW525.64 g/mol
LogP5.51
Rot. Bonds11

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

4-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid (PubChem CID 10436877) has the molecular formula C28H27N7O2S and a molecular weight of 525.64 g/mol. Its IUPAC name is 4-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
PubChem CID10436877
Molecular FormulaC28H27N7O2S
Molecular Weight525.64 g/mol
Exact Mass525.19
IUPAC Name4-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
SMILESCCCCc1nnc(SCc2ccc(C(=O)O)cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H27N7O2S/c1-2-3-8-25-29-32-28(38-18-20-11-15-22(16-12-20)27(36)37)35(25)17-19-9-13-21(14-10-19)23-6-4-5-7-24(23)26-30-33-34-31-26/h4-7,9-16H,2-3,8,17-18H2,1H3,(H,36,37)(H,30,31,33,34)
InChIKeyBPJXTVAXRBARAT-UHFFFAOYSA-N
XLogP5.51
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.64
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid (CID 10436877) is 4-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid is CCCCc1nnc(SCc2ccc(C(=O)O)cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 4-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The InChIKey is BPJXTVAXRBARAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O2S/c1-2-3-8-25-29-32-28(38-18-20-11-15-22(16-12-20)27(36)37)35(25)17-19-9-13-21(14-10-19)23-6-4-5-7-24(23)26-30-33-34-31-26/h4-7,9-16H,2-3,8,17-18H2,1H3,(H,36,37)(H,30,31,33,34).
What are the key properties of 4-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
4-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid has a molecular weight of 525.64 g/mol, XLogP of 5.51, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 10436877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).