1-[(2R,3R)-3-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)oxiran-2-yl]-1,2,4-triazole

C13H10F2N6O — CID 11833631

IUPAC1-[(2R,3R)-3-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)oxiran-2-yl]-1,2,4-triazole
SMILESFc1ccc([C@]2(Cn3cncn3)O[C@H]2n2cncn2)c(F)c1
InChIInChI=1S/C13H10F2N6O/c14-9-1-2-10(11(15)3-9)13(4-20-7-16-5-18-20)12(22-13)21-8-17-6-19-21/h1-3,5-8,12H,4H2/t12-,13+/m1/s1
InChIKeyOKWPLXVWPUQCLY-OLZOCXBDSA-N
MW304.26 g/mol
LogP1.27
Rot. Bonds4

About 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)oxiran-2-yl]-1,2,4-triazole

1-[(2R,3R)-3-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)oxiran-2-yl]-1,2,4-triazole (PubChem CID 11833631) has the molecular formula C13H10F2N6O and a molecular weight of 304.26 g/mol. Its IUPAC name is 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)oxiran-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(2R,3R)-3-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)oxiran-2-yl]-1,2,4-triazole
PubChem CID11833631
Molecular FormulaC13H10F2N6O
Molecular Weight304.26 g/mol
Exact Mass304.09
IUPAC Name1-[(2R,3R)-3-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)oxiran-2-yl]-1,2,4-triazole
SMILESFc1ccc([C@]2(Cn3cncn3)O[C@H]2n2cncn2)c(F)c1
InChIInChI=1S/C13H10F2N6O/c14-9-1-2-10(11(15)3-9)13(4-20-7-16-5-18-20)12(22-13)21-8-17-6-19-21/h1-3,5-8,12H,4H2/t12-,13+/m1/s1
InChIKeyOKWPLXVWPUQCLY-OLZOCXBDSA-N
XLogP1.27
TPSA73.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[[(2R,3S,4R)-2-(2,4-difluorophenyl)-3,4-dimethyloxetan-2-yl]methyl]-1,2,4-triazole
CID 57226351
(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
[(2R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methanol
CID 70972074
1-[[2-(2,4-difluorophenyl)oxan-2-yl]methyl]-1,2,4-triazole
CID 172701548
1-[[(2R)-2-(2,4-difluorophenyl)-4-methylideneoxolan-2-yl]methyl]-1,2,4-triazole
CID 102443432
[(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-[[(2S,3R)-3-(2-methylphenyl)-2-(2,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 23634496
1-[[(2R,3S)-2-(2,3-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole
CID 86757717

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)oxiran-2-yl]-1,2,4-triazole?
The IUPAC name of 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)oxiran-2-yl]-1,2,4-triazole (CID 11833631) is 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)oxiran-2-yl]-1,2,4-triazole.
What is the SMILES notation for 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)oxiran-2-yl]-1,2,4-triazole?
The canonical SMILES for 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)oxiran-2-yl]-1,2,4-triazole is Fc1ccc([C@]2(Cn3cncn3)O[C@H]2n2cncn2)c(F)c1.
What is the InChIKey of 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)oxiran-2-yl]-1,2,4-triazole?
The InChIKey is OKWPLXVWPUQCLY-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H10F2N6O/c14-9-1-2-10(11(15)3-9)13(4-20-7-16-5-18-20)12(22-13)21-8-17-6-19-21/h1-3,5-8,12H,4H2/t12-,13+/m1/s1.
What are the key properties of 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)oxiran-2-yl]-1,2,4-triazole?
1-[(2R,3R)-3-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)oxiran-2-yl]-1,2,4-triazole has a molecular weight of 304.26 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)oxiran-2-yl]-1,2,4-triazole is sourced from PubChem (CID 11833631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).