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

C16H13N3O2S — CID 699546

IUPAC2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C16H13N3O2S/c20-14(21)11-22-16-18-17-15(12-7-3-1-4-8-12)19(16)13-9-5-2-6-10-13/h1-10H,11H2,(H,20,21)
InChIKeyAVUOMUDSGDOION-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.11
Rot. Bonds5

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

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 699546) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID699546
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C16H13N3O2S/c20-14(21)11-22-16-18-17-15(12-7-3-1-4-8-12)19(16)13-9-5-2-6-10-13/h1-10H,11H2,(H,20,21)
InChIKeyAVUOMUDSGDOION-UHFFFAOYSA-N
XLogP3.11
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-((5-Methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL)thio)-N-phenylacetamide
CID 865210
2-{[5-(2,4-dichlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 1106133
N-phenyl-2-[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 684474
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
(4-Benzyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 645584
diphenyl-1H-1,2,4-triazole-3-carboxylic acid
CID 735580
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1130285
2-{[4-[3,5-bis(trifluoromethyl)phenyl]-5-(1-naphthylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 2732002
2-((4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)thio)-N-(m-tolyl)acetamide
CID 662703
(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

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 699546) is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is O=C(O)CSc1nnc(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is AVUOMUDSGDOION-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c20-14(21)11-22-16-18-17-15(12-7-3-1-4-8-12)19(16)13-9-5-2-6-10-13/h1-10H,11H2,(H,20,21).
What are the key properties of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 311.37 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 699546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).