[5-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazol-3-yl] thiocyanate

C18H11ClF2N4OS — CID 90189962

IUPAC[5-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazol-3-yl] thiocyanate
SMILESN#CSc1n[nH]c(C[C@]2(c3ccc(F)cc3F)O[C@H]2c2ccccc2Cl)n1
InChIInChI=1S/C18H11ClF2N4OS/c19-13-4-2-1-3-11(13)16-18(26-16,12-6-5-10(20)7-14(12)21)8-15-23-17(25-24-15)27-9-22/h1-7,16H,8H2,(H,23,24,25)/t16-,18+/m0/s1
InChIKeyQFFALVNLQSWBDE-FUHWJXTLSA-N
MW404.83 g/mol
LogP4.52
Rot. Bonds5

About [5-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazol-3-yl] thiocyanate

[5-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazol-3-yl] thiocyanate (PubChem CID 90189962) has the molecular formula C18H11ClF2N4OS and a molecular weight of 404.83 g/mol. Its IUPAC name is [5-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazol-3-yl] thiocyanate.

Molecular Properties

Compound Name[5-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazol-3-yl] thiocyanate
PubChem CID90189962
Molecular FormulaC18H11ClF2N4OS
Molecular Weight404.83 g/mol
Exact Mass404.03
IUPAC Name[5-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazol-3-yl] thiocyanate
SMILESN#CSc1n[nH]c(C[C@]2(c3ccc(F)cc3F)O[C@H]2c2ccccc2Cl)n1
InChIInChI=1S/C18H11ClF2N4OS/c19-13-4-2-1-3-11(13)16-18(26-16,12-6-5-10(20)7-14(12)21)8-15-23-17(25-24-15)27-9-22/h1-7,16H,8H2,(H,23,24,25)/t16-,18+/m0/s1
InChIKeyQFFALVNLQSWBDE-FUHWJXTLSA-N
XLogP4.52
TPSA77.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [5-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazol-3-yl] thiocyanate 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 [5-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazol-3-yl] thiocyanate?
The IUPAC name of [5-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazol-3-yl] thiocyanate (CID 90189962) is [5-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazol-3-yl] thiocyanate.
What is the SMILES notation for [5-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazol-3-yl] thiocyanate?
The canonical SMILES for [5-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazol-3-yl] thiocyanate is N#CSc1n[nH]c(C[C@]2(c3ccc(F)cc3F)O[C@H]2c2ccccc2Cl)n1.
What is the InChIKey of [5-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazol-3-yl] thiocyanate?
The InChIKey is QFFALVNLQSWBDE-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H11ClF2N4OS/c19-13-4-2-1-3-11(13)16-18(26-16,12-6-5-10(20)7-14(12)21)8-15-23-17(25-24-15)27-9-22/h1-7,16H,8H2,(H,23,24,25)/t16-,18+/m0/s1.
What are the key properties of [5-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazol-3-yl] thiocyanate?
[5-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazol-3-yl] thiocyanate has a molecular weight of 404.83 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazol-3-yl] thiocyanate is sourced from PubChem (CID 90189962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).