3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid

C17H15N3O2S — CID 801986

IUPAC3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C17H15N3O2S/c21-15(22)11-12-23-17-19-18-16(13-7-3-1-4-8-13)20(17)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,21,22)
InChIKeyHXFPMQFTRHHUQR-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.50
Rot. Bonds6

About 3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid

3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid (PubChem CID 801986) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
PubChem CID801986
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C17H15N3O2S/c21-15(22)11-12-23-17-19-18-16(13-7-3-1-4-8-13)20(17)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,21,22)
InChIKeyHXFPMQFTRHHUQR-UHFFFAOYSA-N
XLogP3.50
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-{[5-(2,4-dichlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 1106133
2-[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 728570
{[5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}acetic acid
CID 726847
2-((4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
CID 699546
(5-Benzyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 764336
2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 844173
[(5-cyclopropyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]acetic acid
CID 977800
2-((4,5-Diphenyl-4H-1,2,4-triazol-3-YL)thio)-N-(2-methylphenyl)acetamide
CID 978587
2-(4-(4-Methylphenyl)-5-{[(4-methylphenyl)amino]methyl}-1,2,4-triazol-3-ylthio)acetic acid
CID 1143173
(5-Benzyl-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid ethyl ester
CID 1144351
(5-Benzyl-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid methyl ester
CID 1144352
3-{[4-(2,3-dimethylphenyl)-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}propanoic acid
CID 1258045

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid (CID 801986) is 3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid is O=C(O)CCSc1nnc(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The InChIKey is HXFPMQFTRHHUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c21-15(22)11-12-23-17-19-18-16(13-7-3-1-4-8-13)20(17)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,21,22).
What are the key properties of 3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid has a molecular weight of 325.39 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 801986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).