3-phenyl-3-sulfanyl-3-(triazol-1-yl)propanoic acid

C11H11N3O2S — CID 135340362

IUPAC3-phenyl-3-sulfanyl-3-(triazol-1-yl)propanoic acid
SMILESO=C(O)CC(S)(c1ccccc1)n1ccnn1
InChIInChI=1S/C11H11N3O2S/c15-10(16)8-11(17,14-7-6-12-13-14)9-4-2-1-3-5-9/h1-7,17H,8H2,(H,15,16)
InChIKeyJWRZZSSEXLWRDN-UHFFFAOYSA-N
MW249.30 g/mol
LogP1.38
Rot. Bonds4

About 3-phenyl-3-sulfanyl-3-(triazol-1-yl)propanoic acid

3-phenyl-3-sulfanyl-3-(triazol-1-yl)propanoic acid (PubChem CID 135340362) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 3-phenyl-3-sulfanyl-3-(triazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-phenyl-3-sulfanyl-3-(triazol-1-yl)propanoic acid
PubChem CID135340362
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name3-phenyl-3-sulfanyl-3-(triazol-1-yl)propanoic acid
SMILESO=C(O)CC(S)(c1ccccc1)n1ccnn1
InChIInChI=1S/C11H11N3O2S/c15-10(16)8-11(17,14-7-6-12-13-14)9-4-2-1-3-5-9/h1-7,17H,8H2,(H,15,16)
InChIKeyJWRZZSSEXLWRDN-UHFFFAOYSA-N
XLogP1.38
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3,3-diphenylhexanedioic acid
CID 10469968
(2R)-2-amino-2-(triazol-1-yl)propanoic acid
CID 91491441
3,4,4,4-tetrafluoro-3-phenylbutanoic acid
CID 84736567
3-amino-3-fluoro-3-phenylpropanoic acid
CID 70119965
3,3-dibromo-1,3-diphenylpropan-1-one
CID 175272967
ethyl (2S)-2-methyl-2-phenyl-3-[[2-(triazol-1-yl)acetyl]amino]propanoate
CID 99790995
4,4,4-trifluoro-3-hydroxy-3-phenylbutanoic acid
CID 3879446
3,3,5-trimethyl-5-phenylhexanoic acid
CID 167163397
1,1-diphenyl-1-(1,2,4-triazol-4-yl)butan-2-one
CID 21332135
CID 144955277
CID 144955277
3-methyl-3-(3-phenyltriazol-4-yl)butanoic acid
CID 114691347
N-benzyl-N-methyltriazole-1-carboxamide
CID 151801601

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-sulfanyl-3-(triazol-1-yl)propanoic acid?
The IUPAC name of 3-phenyl-3-sulfanyl-3-(triazol-1-yl)propanoic acid (CID 135340362) is 3-phenyl-3-sulfanyl-3-(triazol-1-yl)propanoic acid.
What is the SMILES notation for 3-phenyl-3-sulfanyl-3-(triazol-1-yl)propanoic acid?
The canonical SMILES for 3-phenyl-3-sulfanyl-3-(triazol-1-yl)propanoic acid is O=C(O)CC(S)(c1ccccc1)n1ccnn1.
What is the InChIKey of 3-phenyl-3-sulfanyl-3-(triazol-1-yl)propanoic acid?
The InChIKey is JWRZZSSEXLWRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c15-10(16)8-11(17,14-7-6-12-13-14)9-4-2-1-3-5-9/h1-7,17H,8H2,(H,15,16).
What are the key properties of 3-phenyl-3-sulfanyl-3-(triazol-1-yl)propanoic acid?
3-phenyl-3-sulfanyl-3-(triazol-1-yl)propanoic acid has a molecular weight of 249.30 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-sulfanyl-3-(triazol-1-yl)propanoic acid is sourced from PubChem (CID 135340362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).