1-[[(2S,3R)-3-(2-methylphenyl)-2-(2,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole

C18H14F3N3O — CID 23634496

IUPAC1-[[(2S,3R)-3-(2-methylphenyl)-2-(2,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
SMILESCc1ccccc1[C@H]1O[C@]1(Cn1cncn1)c1cc(F)c(F)cc1F
InChIInChI=1S/C18H14F3N3O/c1-11-4-2-3-5-12(11)17-18(25-17,8-24-10-22-9-23-24)13-6-15(20)16(21)7-14(13)19/h2-7,9-10,17H,8H2,1H3/t17-,18-/m1/s1
InChIKeyAOLYLHZXJWNPGJ-QZTJIDSGSA-N
MW345.32 g/mol
LogP3.67
Rot. Bonds4

About 1-[[(2S,3R)-3-(2-methylphenyl)-2-(2,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole

1-[[(2S,3R)-3-(2-methylphenyl)-2-(2,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole (PubChem CID 23634496) has the molecular formula C18H14F3N3O and a molecular weight of 345.32 g/mol. Its IUPAC name is 1-[[(2S,3R)-3-(2-methylphenyl)-2-(2,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[(2S,3R)-3-(2-methylphenyl)-2-(2,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
PubChem CID23634496
Molecular FormulaC18H14F3N3O
Molecular Weight345.32 g/mol
Exact Mass345.11
IUPAC Name1-[[(2S,3R)-3-(2-methylphenyl)-2-(2,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
SMILESCc1ccccc1[C@H]1O[C@]1(Cn1cncn1)c1cc(F)c(F)cc1F
InChIInChI=1S/C18H14F3N3O/c1-11-4-2-3-5-12(11)17-18(25-17,8-24-10-22-9-23-24)13-6-15(20)16(21)7-14(13)19/h2-7,9-10,17H,8H2,1H3/t17-,18-/m1/s1
InChIKeyAOLYLHZXJWNPGJ-QZTJIDSGSA-N
XLogP3.67
TPSA43.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[[(2S,3R)-2-(3,4-difluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 86648918
1-[[2-(2-chlorophenyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 87405820
1-[[(2R,3S)-2-(2,3-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole
CID 86757717
1-[[(2R,3S,4R)-2-(2,4-difluorophenyl)-3,4-dimethyloxetan-2-yl]methyl]-1,2,4-triazole
CID 57226351
1-[[(2R,3S,4R)-2-(2,6-difluorophenyl)-3,4-dimethyloxetan-2-yl]methyl]-1,2,4-triazole
CID 57078242
1-[(2R,3R)-3-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)oxiran-2-yl]-1,2,4-triazole
CID 11833631
(4R,5S)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 10266430
1-[[3-(2-chlorophenyl)-2-(2-fluorocyclohexa-1,5-dien-1-yl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 143598267
1-[[3-(4-chlorophenyl)-2-phenyloxiran-2-yl]methyl]-1,2,4-triazole
CID 13232416
(4R,5R)-5-(2,4-dichlorophenyl)-2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidine
CID 67821810
1-[[2-(2,4-difluorophenyl)-4-methyloxetan-2-yl]methyl]-1,2,4-triazole
CID 15008578
[(2R,3S)-2-(4-fluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methanol
CID 88506424

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3R)-3-(2-methylphenyl)-2-(2,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[(2S,3R)-3-(2-methylphenyl)-2-(2,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole (CID 23634496) is 1-[[(2S,3R)-3-(2-methylphenyl)-2-(2,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[(2S,3R)-3-(2-methylphenyl)-2-(2,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[(2S,3R)-3-(2-methylphenyl)-2-(2,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole is Cc1ccccc1[C@H]1O[C@]1(Cn1cncn1)c1cc(F)c(F)cc1F.
What is the InChIKey of 1-[[(2S,3R)-3-(2-methylphenyl)-2-(2,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
The InChIKey is AOLYLHZXJWNPGJ-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H14F3N3O/c1-11-4-2-3-5-12(11)17-18(25-17,8-24-10-22-9-23-24)13-6-15(20)16(21)7-14(13)19/h2-7,9-10,17H,8H2,1H3/t17-,18-/m1/s1.
What are the key properties of 1-[[(2S,3R)-3-(2-methylphenyl)-2-(2,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
1-[[(2S,3R)-3-(2-methylphenyl)-2-(2,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole has a molecular weight of 345.32 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3R)-3-(2-methylphenyl)-2-(2,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 23634496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).