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

C14H15F2N3O — CID 57226351

IUPAC1-[[(2R,3S,4R)-2-(2,4-difluorophenyl)-3,4-dimethyloxetan-2-yl]methyl]-1,2,4-triazole
SMILESC[C@H]1O[C@@](Cn2cncn2)(c2ccc(F)cc2F)[C@H]1C
InChIInChI=1S/C14H15F2N3O/c1-9-10(2)20-14(9,6-19-8-17-7-18-19)12-4-3-11(15)5-13(12)16/h3-5,7-10H,6H2,1-2H3/t9-,10+,14+/m0/s1
InChIKeyDCUJMYPWIXWLDD-IMSIIYSGSA-N
MW279.29 g/mol
LogP2.51
Rot. Bonds3

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

1-[[(2R,3S,4R)-2-(2,4-difluorophenyl)-3,4-dimethyloxetan-2-yl]methyl]-1,2,4-triazole (PubChem CID 57226351) has the molecular formula C14H15F2N3O and a molecular weight of 279.29 g/mol. Its IUPAC name is 1-[[(2R,3S,4R)-2-(2,4-difluorophenyl)-3,4-dimethyloxetan-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[(2R,3S,4R)-2-(2,4-difluorophenyl)-3,4-dimethyloxetan-2-yl]methyl]-1,2,4-triazole
PubChem CID57226351
Molecular FormulaC14H15F2N3O
Molecular Weight279.29 g/mol
Exact Mass279.12
IUPAC Name1-[[(2R,3S,4R)-2-(2,4-difluorophenyl)-3,4-dimethyloxetan-2-yl]methyl]-1,2,4-triazole
SMILESC[C@H]1O[C@@](Cn2cncn2)(c2ccc(F)cc2F)[C@H]1C
InChIInChI=1S/C14H15F2N3O/c1-9-10(2)20-14(9,6-19-8-17-7-18-19)12-4-3-11(15)5-13(12)16/h3-5,7-10H,6H2,1-2H3/t9-,10+,14+/m0/s1
InChIKeyDCUJMYPWIXWLDD-IMSIIYSGSA-N
XLogP2.51
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[[(2R,3S,4R)-2-(2,4-difluorophenyl)-3,4-dimethyloxetan-2-yl]methyl]-1,2,4-triazole with MolForge

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Related Compounds

1-[(2R,3R)-3-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)oxiran-2-yl]-1,2,4-triazole
CID 11833631
1-[[(2R,3S,4R)-2-(2,6-difluorophenyl)-3,4-dimethyloxetan-2-yl]methyl]-1,2,4-triazole
CID 57078242
(4R,5S)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 10266430
1-[[2-(2,4-difluorophenyl)-3-methyl-1,4-oxathian-2-yl]methyl]-1,2,4-triazole
CID 67813564
1-[[2-(2,4-difluorophenyl)-4-methyloxetan-2-yl]methyl]-1,2,4-triazole
CID 15008578
(2R,3S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)-1,4-oxathiane 4,4-dioxide
CID 139662978
1-[[2-(2,4-difluorophenyl)-3,3-dimethyloxetan-2-yl]methyl]-1,2,4-triazole
CID 15008590
1-[[3,4-dimethyl-2-[4-(trifluoromethoxy)phenyl]oxetan-2-yl]methyl]-1,2,4-triazole
CID 15008586
[(2R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methanol
CID 70972074
1-[[(2R,3S)-2-(2,3-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole
CID 86757717
[(4S,5S)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 102059564
1-[[2-(2,4-difluorophenyl)oxan-2-yl]methyl]-1,2,4-triazole
CID 172701548

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,4R)-2-(2,4-difluorophenyl)-3,4-dimethyloxetan-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[(2R,3S,4R)-2-(2,4-difluorophenyl)-3,4-dimethyloxetan-2-yl]methyl]-1,2,4-triazole (CID 57226351) is 1-[[(2R,3S,4R)-2-(2,4-difluorophenyl)-3,4-dimethyloxetan-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[(2R,3S,4R)-2-(2,4-difluorophenyl)-3,4-dimethyloxetan-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[(2R,3S,4R)-2-(2,4-difluorophenyl)-3,4-dimethyloxetan-2-yl]methyl]-1,2,4-triazole is C[C@H]1O[C@@](Cn2cncn2)(c2ccc(F)cc2F)[C@H]1C.
What is the InChIKey of 1-[[(2R,3S,4R)-2-(2,4-difluorophenyl)-3,4-dimethyloxetan-2-yl]methyl]-1,2,4-triazole?
The InChIKey is DCUJMYPWIXWLDD-IMSIIYSGSA-N. The full InChI is InChI=1S/C14H15F2N3O/c1-9-10(2)20-14(9,6-19-8-17-7-18-19)12-4-3-11(15)5-13(12)16/h3-5,7-10H,6H2,1-2H3/t9-,10+,14+/m0/s1.
What are the key properties of 1-[[(2R,3S,4R)-2-(2,4-difluorophenyl)-3,4-dimethyloxetan-2-yl]methyl]-1,2,4-triazole?
1-[[(2R,3S,4R)-2-(2,4-difluorophenyl)-3,4-dimethyloxetan-2-yl]methyl]-1,2,4-triazole has a molecular weight of 279.29 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,4R)-2-(2,4-difluorophenyl)-3,4-dimethyloxetan-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 57226351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).