2-[[(2S,3R)-3-(2-fluorophenyl)-2-(3-fluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazole-3-thione

C17H13F2N3OS — CID 87571807

IUPAC2-[[(2S,3R)-3-(2-fluorophenyl)-2-(3-fluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazole-3-thione
SMILESFc1cccc([C@@]2(Cn3[nH]cnc3=S)O[C@@H]2c2ccccc2F)c1
InChIInChI=1S/C17H13F2N3OS/c18-12-5-3-4-11(8-12)17(9-22-16(24)20-10-21-22)15(23-17)13-6-1-2-7-14(13)19/h1-8,10,15H,9H2,(H,20,21,24)/t15-,17-/m1/s1
InChIKeyJXPYRFFOGYXVPK-NVXWUHKLSA-N
MW345.37 g/mol
LogP3.89
Rot. Bonds4

About 2-[[(2S,3R)-3-(2-fluorophenyl)-2-(3-fluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazole-3-thione

2-[[(2S,3R)-3-(2-fluorophenyl)-2-(3-fluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazole-3-thione (PubChem CID 87571807) has the molecular formula C17H13F2N3OS and a molecular weight of 345.37 g/mol. Its IUPAC name is 2-[[(2S,3R)-3-(2-fluorophenyl)-2-(3-fluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(2S,3R)-3-(2-fluorophenyl)-2-(3-fluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazole-3-thione
PubChem CID87571807
Molecular FormulaC17H13F2N3OS
Molecular Weight345.37 g/mol
Exact Mass345.07
IUPAC Name2-[[(2S,3R)-3-(2-fluorophenyl)-2-(3-fluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazole-3-thione
SMILESFc1cccc([C@@]2(Cn3[nH]cnc3=S)O[C@@H]2c2ccccc2F)c1
InChIInChI=1S/C17H13F2N3OS/c18-12-5-3-4-11(8-12)17(9-22-16(24)20-10-21-22)15(23-17)13-6-1-2-7-14(13)19/h1-8,10,15H,9H2,(H,20,21,24)/t15-,17-/m1/s1
InChIKeyJXPYRFFOGYXVPK-NVXWUHKLSA-N
XLogP3.89
TPSA46.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.89
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 2-[[(2S,3R)-3-(2-fluorophenyl)-2-(3-fluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazole-3-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 2-[[(2S,3R)-3-(2-fluorophenyl)-2-(3-fluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(2S,3R)-3-(2-fluorophenyl)-2-(3-fluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazole-3-thione (CID 87571807) is 2-[[(2S,3R)-3-(2-fluorophenyl)-2-(3-fluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(2S,3R)-3-(2-fluorophenyl)-2-(3-fluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(2S,3R)-3-(2-fluorophenyl)-2-(3-fluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazole-3-thione is Fc1cccc([C@@]2(Cn3[nH]cnc3=S)O[C@@H]2c2ccccc2F)c1.
What is the InChIKey of 2-[[(2S,3R)-3-(2-fluorophenyl)-2-(3-fluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazole-3-thione?
The InChIKey is JXPYRFFOGYXVPK-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H13F2N3OS/c18-12-5-3-4-11(8-12)17(9-22-16(24)20-10-21-22)15(23-17)13-6-1-2-7-14(13)19/h1-8,10,15H,9H2,(H,20,21,24)/t15-,17-/m1/s1.
What are the key properties of 2-[[(2S,3R)-3-(2-fluorophenyl)-2-(3-fluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazole-3-thione?
2-[[(2S,3R)-3-(2-fluorophenyl)-2-(3-fluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazole-3-thione has a molecular weight of 345.37 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R)-3-(2-fluorophenyl)-2-(3-fluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 87571807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).