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

C18H16N3O3S- — CID 135748351

IUPAC(2S)-2-[[5-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCc1ccc(-n2c(S[C@@H](C)C(=O)[O-])nnc2-c2ccccc2O)cc1
InChIInChI=1S/C18H17N3O3S/c1-11-7-9-13(10-8-11)21-16(14-5-3-4-6-15(14)22)19-20-18(21)25-12(2)17(23)24/h3-10,12,22H,1-2H3,(H,23,24)/p-1/t12-/m0/s1
InChIKeyNCWHZAGMBSDHRG-LBPRGKRZSA-M
MW354.41 g/mol
LogP2.18
Rot. Bonds5

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

(2S)-2-[[5-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (PubChem CID 135748351) has the molecular formula C18H16N3O3S- and a molecular weight of 354.41 g/mol. Its IUPAC name is (2S)-2-[[5-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Name(2S)-2-[[5-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
PubChem CID135748351
Molecular FormulaC18H16N3O3S-
Molecular Weight354.41 g/mol
Exact Mass354.09
IUPAC Name(2S)-2-[[5-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCc1ccc(-n2c(S[C@@H](C)C(=O)[O-])nnc2-c2ccccc2O)cc1
InChIInChI=1S/C18H17N3O3S/c1-11-7-9-13(10-8-11)21-16(14-5-3-4-6-15(14)22)19-20-18(21)25-12(2)17(23)24/h3-10,12,22H,1-2H3,(H,23,24)/p-1/t12-/m0/s1
InChIKeyNCWHZAGMBSDHRG-LBPRGKRZSA-M
XLogP2.18
TPSA91.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[5-(2-hydroxyphenyl)-4-(4-methylphenyl)-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

(2R)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 135774905
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 3168533
(2S)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7862647
2-[[5-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 1374471
(2R)-N-carbamoyl-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40559935
N-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014335
(2R)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanoate
CID 9484215
(2S)-2-[[5-(4-benzamidophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 6971545
N-[(2-methoxyphenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014941
3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 18078336
N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42976036
(2S)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2601397

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The IUPAC name of (2S)-2-[[5-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (CID 135748351) is (2S)-2-[[5-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.
What is the SMILES notation for (2S)-2-[[5-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The canonical SMILES for (2S)-2-[[5-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is Cc1ccc(-n2c(S[C@@H](C)C(=O)[O-])nnc2-c2ccccc2O)cc1.
What is the InChIKey of (2S)-2-[[5-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The InChIKey is NCWHZAGMBSDHRG-LBPRGKRZSA-M. The full InChI is InChI=1S/C18H17N3O3S/c1-11-7-9-13(10-8-11)21-16(14-5-3-4-6-15(14)22)19-20-18(21)25-12(2)17(23)24/h3-10,12,22H,1-2H3,(H,23,24)/p-1/t12-/m0/s1.
What are the key properties of (2S)-2-[[5-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
(2S)-2-[[5-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate has a molecular weight of 354.41 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 135748351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).