4-(5-benzylsulfanyltetrazol-1-yl)benzoic acid

C15H12N4O2S — CID 777746

IUPAC4-(5-benzylsulfanyltetrazol-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2nnnc2SCc2ccccc2)cc1
InChIInChI=1S/C15H12N4O2S/c20-14(21)12-6-8-13(9-7-12)19-15(16-17-18-19)22-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,20,21)
InChIKeyKTBJFGYKICDIPM-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.65
Rot. Bonds5

About 4-(5-benzylsulfanyltetrazol-1-yl)benzoic acid

4-(5-benzylsulfanyltetrazol-1-yl)benzoic acid (PubChem CID 777746) has the molecular formula C15H12N4O2S and a molecular weight of 312.35 g/mol. Its IUPAC name is 4-(5-benzylsulfanyltetrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-benzylsulfanyltetrazol-1-yl)benzoic acid
PubChem CID777746
Molecular FormulaC15H12N4O2S
Molecular Weight312.35 g/mol
Exact Mass312.07
IUPAC Name4-(5-benzylsulfanyltetrazol-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2nnnc2SCc2ccccc2)cc1
InChIInChI=1S/C15H12N4O2S/c20-14(21)12-6-8-13(9-7-12)19-15(16-17-18-19)22-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,20,21)
InChIKeyKTBJFGYKICDIPM-UHFFFAOYSA-N
XLogP2.65
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(5-benzylsulfanyltetrazol-1-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5-benzylsulfanyltetrazol-1-yl)benzoic acid?
The IUPAC name of 4-(5-benzylsulfanyltetrazol-1-yl)benzoic acid (CID 777746) is 4-(5-benzylsulfanyltetrazol-1-yl)benzoic acid.
What is the SMILES notation for 4-(5-benzylsulfanyltetrazol-1-yl)benzoic acid?
The canonical SMILES for 4-(5-benzylsulfanyltetrazol-1-yl)benzoic acid is O=C(O)c1ccc(-n2nnnc2SCc2ccccc2)cc1.
What is the InChIKey of 4-(5-benzylsulfanyltetrazol-1-yl)benzoic acid?
The InChIKey is KTBJFGYKICDIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S/c20-14(21)12-6-8-13(9-7-12)19-15(16-17-18-19)22-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,20,21).
What are the key properties of 4-(5-benzylsulfanyltetrazol-1-yl)benzoic acid?
4-(5-benzylsulfanyltetrazol-1-yl)benzoic acid has a molecular weight of 312.35 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzylsulfanyltetrazol-1-yl)benzoic acid is sourced from PubChem (CID 777746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).