3-[[(2S,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-2H-triazole-4-thione

C17H12ClF2N3OS — CID 134537885

IUPAC3-[[(2S,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-2H-triazole-4-thione
SMILESFc1ccc([C@@]2(Cn3[nH]ncc3=S)O[C@H]2c2ccccc2Cl)c(F)c1
InChIInChI=1S/C17H12ClF2N3OS/c18-13-4-2-1-3-11(13)16-17(24-16,9-23-15(25)8-21-22-23)12-6-5-10(19)7-14(12)20/h1-8,16,22H,9H2/t16-,17+/m0/s1
InChIKeyBJGDRSDEIPGJGJ-DLBZAZTESA-N
MW379.82 g/mol
LogP4.54
Rot. Bonds4

About 3-[[(2S,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-2H-triazole-4-thione

3-[[(2S,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-2H-triazole-4-thione (PubChem CID 134537885) has the molecular formula C17H12ClF2N3OS and a molecular weight of 379.82 g/mol. Its IUPAC name is 3-[[(2S,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-2H-triazole-4-thione.

Molecular Properties

Compound Name3-[[(2S,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-2H-triazole-4-thione
PubChem CID134537885
Molecular FormulaC17H12ClF2N3OS
Molecular Weight379.82 g/mol
Exact Mass379.04
IUPAC Name3-[[(2S,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-2H-triazole-4-thione
SMILESFc1ccc([C@@]2(Cn3[nH]ncc3=S)O[C@H]2c2ccccc2Cl)c(F)c1
InChIInChI=1S/C17H12ClF2N3OS/c18-13-4-2-1-3-11(13)16-17(24-16,9-23-15(25)8-21-22-23)12-6-5-10(19)7-14(12)20/h1-8,16,22H,9H2/t16-,17+/m0/s1
InChIKeyBJGDRSDEIPGJGJ-DLBZAZTESA-N
XLogP4.54
TPSA46.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.82
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[[(2S,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-2H-triazole-4-thione 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 3-[[(2S,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-2H-triazole-4-thione?
The IUPAC name of 3-[[(2S,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-2H-triazole-4-thione (CID 134537885) is 3-[[(2S,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-2H-triazole-4-thione.
What is the SMILES notation for 3-[[(2S,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-2H-triazole-4-thione?
The canonical SMILES for 3-[[(2S,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-2H-triazole-4-thione is Fc1ccc([C@@]2(Cn3[nH]ncc3=S)O[C@H]2c2ccccc2Cl)c(F)c1.
What is the InChIKey of 3-[[(2S,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-2H-triazole-4-thione?
The InChIKey is BJGDRSDEIPGJGJ-DLBZAZTESA-N. The full InChI is InChI=1S/C17H12ClF2N3OS/c18-13-4-2-1-3-11(13)16-17(24-16,9-23-15(25)8-21-22-23)12-6-5-10(19)7-14(12)20/h1-8,16,22H,9H2/t16-,17+/m0/s1.
What are the key properties of 3-[[(2S,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-2H-triazole-4-thione?
3-[[(2S,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-2H-triazole-4-thione has a molecular weight of 379.82 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-2H-triazole-4-thione is sourced from PubChem (CID 134537885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).