(2R)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate

C17H14N3O3S- — CID 135774905

IUPAC(2R)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESC[C@@H](Sc1nnc(-c2ccccc2O)n1-c1ccccc1)C(=O)[O-]
InChIInChI=1S/C17H15N3O3S/c1-11(16(22)23)24-17-19-18-15(13-9-5-6-10-14(13)21)20(17)12-7-3-2-4-8-12/h2-11,21H,1H3,(H,22,23)/p-1/t11-/m1/s1
InChIKeyYYNPQUDMCKOEFV-LLVKDONJSA-M
MW340.38 g/mol
LogP1.87
Rot. Bonds5

About (2R)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate

(2R)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate (PubChem CID 135774905) has the molecular formula C17H14N3O3S- and a molecular weight of 340.38 g/mol. Its IUPAC name is (2R)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Name(2R)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
PubChem CID135774905
Molecular FormulaC17H14N3O3S-
Molecular Weight340.38 g/mol
Exact Mass340.08
IUPAC Name(2R)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESC[C@@H](Sc1nnc(-c2ccccc2O)n1-c1ccccc1)C(=O)[O-]
InChIInChI=1S/C17H15N3O3S/c1-11(16(22)23)24-17-19-18-15(13-9-5-6-10-14(13)21)20(17)12-7-3-2-4-8-12/h2-11,21H,1H3,(H,22,23)/p-1/t11-/m1/s1
InChIKeyYYNPQUDMCKOEFV-LLVKDONJSA-M
XLogP1.87
TPSA91.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[5-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 135748351
(2S)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2601397
(2S)-N-cyclopropyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40659784
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide
CID 3627469
N-methyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46674939
(2R)-N-cyclopentyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2632076
(2R)-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2578222
(2S)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2623022
(2S)-2-[[5-(4-benzamidophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 6971545
N-cyclopropyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18080317
2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
CID 137144429
2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 46811185

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The IUPAC name of (2R)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate (CID 135774905) is (2R)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate.
What is the SMILES notation for (2R)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The canonical SMILES for (2R)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate is C[C@@H](Sc1nnc(-c2ccccc2O)n1-c1ccccc1)C(=O)[O-].
What is the InChIKey of (2R)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The InChIKey is YYNPQUDMCKOEFV-LLVKDONJSA-M. The full InChI is InChI=1S/C17H15N3O3S/c1-11(16(22)23)24-17-19-18-15(13-9-5-6-10-14(13)21)20(17)12-7-3-2-4-8-12/h2-11,21H,1H3,(H,22,23)/p-1/t11-/m1/s1.
What are the key properties of (2R)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate?
(2R)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate has a molecular weight of 340.38 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 135774905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).