(3R)-3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid

C11H10ClN3O2S — CID 713272

IUPAC(3R)-3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid
SMILESO=C(O)C[C@@H](Sc1ncn[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClN3O2S/c12-8-3-1-7(2-4-8)9(5-10(16)17)18-11-13-6-14-15-11/h1-4,6,9H,5H2,(H,16,17)(H,13,14,15)/t9-/m1/s1
InChIKeyTUAKPXQSGOXVKB-SECBINFHSA-N
MW283.74 g/mol
LogP2.77
Rot. Bonds5

About (3R)-3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid

(3R)-3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid (PubChem CID 713272) has the molecular formula C11H10ClN3O2S and a molecular weight of 283.74 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid
PubChem CID713272
Molecular FormulaC11H10ClN3O2S
Molecular Weight283.74 g/mol
Exact Mass283.02
IUPAC Name(3R)-3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid
SMILESO=C(O)C[C@@H](Sc1ncn[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClN3O2S/c12-8-3-1-7(2-4-8)9(5-10(16)17)18-11-13-6-14-15-11/h1-4,6,9H,5H2,(H,16,17)(H,13,14,15)/t9-/m1/s1
InChIKeyTUAKPXQSGOXVKB-SECBINFHSA-N
XLogP2.77
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.74
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid?
The IUPAC name of (3R)-3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid (CID 713272) is (3R)-3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid is O=C(O)C[C@@H](Sc1ncn[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid?
The InChIKey is TUAKPXQSGOXVKB-SECBINFHSA-N. The full InChI is InChI=1S/C11H10ClN3O2S/c12-8-3-1-7(2-4-8)9(5-10(16)17)18-11-13-6-14-15-11/h1-4,6,9H,5H2,(H,16,17)(H,13,14,15)/t9-/m1/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid?
(3R)-3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid has a molecular weight of 283.74 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid is sourced from PubChem (CID 713272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).