1-[[(2S,3R)-2-(3,4-difluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole

C18H15F2N3O — CID 86648918

IUPAC1-[[(2S,3R)-2-(3,4-difluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole
SMILESCc1ccccc1[C@H]1O[C@]1(Cn1cncn1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H15F2N3O/c1-12-4-2-3-5-14(12)17-18(24-17,9-23-11-21-10-22-23)13-6-7-15(19)16(20)8-13/h2-8,10-11,17H,9H2,1H3/t17-,18-/m1/s1
InChIKeyNTWXWBLMULTCHS-QZTJIDSGSA-N
MW327.33 g/mol
LogP3.53
Rot. Bonds4

About 1-[[(2S,3R)-2-(3,4-difluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole

1-[[(2S,3R)-2-(3,4-difluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole (PubChem CID 86648918) has the molecular formula C18H15F2N3O and a molecular weight of 327.33 g/mol. Its IUPAC name is 1-[[(2S,3R)-2-(3,4-difluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[(2S,3R)-2-(3,4-difluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole
PubChem CID86648918
Molecular FormulaC18H15F2N3O
Molecular Weight327.33 g/mol
Exact Mass327.12
IUPAC Name1-[[(2S,3R)-2-(3,4-difluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole
SMILESCc1ccccc1[C@H]1O[C@]1(Cn1cncn1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H15F2N3O/c1-12-4-2-3-5-14(12)17-18(24-17,9-23-11-21-10-22-23)13-6-7-15(19)16(20)8-13/h2-8,10-11,17H,9H2,1H3/t17-,18-/m1/s1
InChIKeyNTWXWBLMULTCHS-QZTJIDSGSA-N
XLogP3.53
TPSA43.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[(2S,3R)-2-(3,4-difluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole 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

1-[[(2S,3R)-3-(2-methylphenyl)-2-(2,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 23634496
1-[[3-(4-chlorophenyl)-2-phenyloxiran-2-yl]methyl]-1,2,4-triazole
CID 13232416
[(2R,3S)-2-(4-fluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methanol
CID 88506424
1-[[2-(2-chlorophenyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 87405820
1-[[(2R,3S,4R)-2-(2,6-difluorophenyl)-3,4-dimethyloxetan-2-yl]methyl]-1,2,4-triazole
CID 57078242
1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole
CID 67814442
1-[[(2R,3S)-2-(2,3-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole
CID 86757717
1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;(E)-oct-3-enoic acid
CID 138505631
1-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 23729127
1-[[3-(2-chlorophenyl)-2-(2-fluorocyclohexa-1,5-dien-1-yl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 143598267
(4R,5R)-5-(2,4-dichlorophenyl)-2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidine
CID 67821810
1-[[(2R,3S,4R)-2-(2,4-difluorophenyl)-3,4-dimethyloxetan-2-yl]methyl]-1,2,4-triazole
CID 57226351

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3R)-2-(3,4-difluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[(2S,3R)-2-(3,4-difluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole (CID 86648918) is 1-[[(2S,3R)-2-(3,4-difluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[(2S,3R)-2-(3,4-difluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[(2S,3R)-2-(3,4-difluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole is Cc1ccccc1[C@H]1O[C@]1(Cn1cncn1)c1ccc(F)c(F)c1.
What is the InChIKey of 1-[[(2S,3R)-2-(3,4-difluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
The InChIKey is NTWXWBLMULTCHS-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H15F2N3O/c1-12-4-2-3-5-14(12)17-18(24-17,9-23-11-21-10-22-23)13-6-7-15(19)16(20)8-13/h2-8,10-11,17H,9H2,1H3/t17-,18-/m1/s1.
What are the key properties of 1-[[(2S,3R)-2-(3,4-difluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
1-[[(2S,3R)-2-(3,4-difluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole has a molecular weight of 327.33 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3R)-2-(3,4-difluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 86648918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).