4-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid

C15H11N3O2S — CID 892523

IUPAC4-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2c(-c3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C15H11N3O2S/c19-14(20)11-6-8-12(9-7-11)18-13(16-17-15(18)21)10-4-2-1-3-5-10/h1-9H,(H,17,21)(H,19,20)
InChIKeySCJPVOFALDDQAU-UHFFFAOYSA-N
MW297.34 g/mol
LogP3.30
Rot. Bonds3

About 4-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid

4-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid (PubChem CID 892523) has the molecular formula C15H11N3O2S and a molecular weight of 297.34 g/mol. Its IUPAC name is 4-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid
PubChem CID892523
Molecular FormulaC15H11N3O2S
Molecular Weight297.34 g/mol
Exact Mass297.06
IUPAC Name4-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2c(-c3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C15H11N3O2S/c19-14(20)11-6-8-12(9-7-11)18-13(16-17-15(18)21)10-4-2-1-3-5-10/h1-9H,(H,17,21)(H,19,20)
InChIKeySCJPVOFALDDQAU-UHFFFAOYSA-N
XLogP3.30
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid?
The IUPAC name of 4-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid (CID 892523) is 4-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid.
What is the SMILES notation for 4-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid?
The canonical SMILES for 4-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid is O=C(O)c1ccc(-n2c(-c3ccccc3)n[nH]c2=S)cc1.
What is the InChIKey of 4-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid?
The InChIKey is SCJPVOFALDDQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2S/c19-14(20)11-6-8-12(9-7-11)18-13(16-17-15(18)21)10-4-2-1-3-5-10/h1-9H,(H,17,21)(H,19,20).
What are the key properties of 4-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid?
4-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid has a molecular weight of 297.34 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid is sourced from PubChem (CID 892523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).