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

C16H13N3O2S — CID 146562863

IUPAC3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2c(-c3ccccc3)n[nH]c2=S)c1
InChIInChI=1S/C16H13N3O2S/c20-15(21)13-8-4-5-11(9-13)10-19-14(17-18-16(19)22)12-6-2-1-3-7-12/h1-9H,10H2,(H,18,22)(H,20,21)
InChIKeyHAQHGBQWHZKNEL-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.35
Rot. Bonds4

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

3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzoic acid (PubChem CID 146562863) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzoic acid
PubChem CID146562863
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2c(-c3ccccc3)n[nH]c2=S)c1
InChIInChI=1S/C16H13N3O2S/c20-15(21)13-8-4-5-11(9-13)10-19-14(17-18-16(19)22)12-6-2-1-3-7-12/h1-9H,10H2,(H,18,22)(H,20,21)
InChIKeyHAQHGBQWHZKNEL-UHFFFAOYSA-N
XLogP3.35
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 864201
3-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]benzoic acid
CID 107409441
4-benzyl-3-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1388410
1-(4-benzylpiperazin-1-yl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one
CID 27671401
3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]benzoic acid
CID 107410273
3-[(2-aminobenzimidazol-1-yl)methyl]benzoic acid
CID 82358949
4-benzyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide
CID 23459226
N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide
CID 51274662
4-[2-(4-hydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 146562924
3-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid
CID 82144550
4-(2,2-difluoroethyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 115407734
4-(2-methylsulfinylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 113480176

Frequently Asked Questions

What is the IUPAC name of 3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzoic acid?
The IUPAC name of 3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzoic acid (CID 146562863) is 3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzoic acid is O=C(O)c1cccc(Cn2c(-c3ccccc3)n[nH]c2=S)c1.
What is the InChIKey of 3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzoic acid?
The InChIKey is HAQHGBQWHZKNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c20-15(21)13-8-4-5-11(9-13)10-19-14(17-18-16(19)22)12-6-2-1-3-7-12/h1-9H,10H2,(H,18,22)(H,20,21).
What are the key properties of 3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzoic acid?
3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzoic acid has a molecular weight of 311.37 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzoic acid is sourced from PubChem (CID 146562863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).