1-[[(2R)-2-(2,4-difluorophenyl)-4-methylideneoxolan-2-yl]methyl]-1,2,4-triazole

C14H13F2N3O — CID 102443432

IUPAC1-[[(2R)-2-(2,4-difluorophenyl)-4-methylideneoxolan-2-yl]methyl]-1,2,4-triazole
SMILESC=C1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1
InChIInChI=1S/C14H13F2N3O/c1-10-5-14(20-6-10,7-19-9-17-8-18-19)12-3-2-11(15)4-13(12)16/h2-4,8-9H,1,5-7H2/t14-/m0/s1
InChIKeyGJMUJLYHXPCTOI-AWEZNQCLSA-N
MW277.27 g/mol
LogP2.43
Rot. Bonds3

About 1-[[(2R)-2-(2,4-difluorophenyl)-4-methylideneoxolan-2-yl]methyl]-1,2,4-triazole

1-[[(2R)-2-(2,4-difluorophenyl)-4-methylideneoxolan-2-yl]methyl]-1,2,4-triazole (PubChem CID 102443432) has the molecular formula C14H13F2N3O and a molecular weight of 277.27 g/mol. Its IUPAC name is 1-[[(2R)-2-(2,4-difluorophenyl)-4-methylideneoxolan-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[(2R)-2-(2,4-difluorophenyl)-4-methylideneoxolan-2-yl]methyl]-1,2,4-triazole
PubChem CID102443432
Molecular FormulaC14H13F2N3O
Molecular Weight277.27 g/mol
Exact Mass277.10
IUPAC Name1-[[(2R)-2-(2,4-difluorophenyl)-4-methylideneoxolan-2-yl]methyl]-1,2,4-triazole
SMILESC=C1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1
InChIInChI=1S/C14H13F2N3O/c1-10-5-14(20-6-10,7-19-9-17-8-18-19)12-3-2-11(15)4-13(12)16/h2-4,8-9H,1,5-7H2/t14-/m0/s1
InChIKeyGJMUJLYHXPCTOI-AWEZNQCLSA-N
XLogP2.43
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(2,4-difluorophenyl)oxan-2-yl]methyl]-1,2,4-triazole
CID 172701548
1-[[2-(2,4-difluorophenyl)-4-methyloxetan-2-yl]methyl]-1,2,4-triazole
CID 15008578
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)-3-methyl-1,4-oxathian-2-yl]methyl]-1,2,4-triazole
CID 67813564
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-(2,4-difluorophenyl)-3,4-dimethyloxetan-2-yl]methyl]-1,2,4-triazole
CID 57226351
(2R,4R)-2-(2,4-difluorophenyl)-2-(iodomethyl)-4-(trityloxymethyl)oxolane;1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-(trityloxymethyl)oxolan-2-yl]methyl]-1,2,4-triazole
CID 158020863
[(3R,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl 4-methylbenzenesulfonate
CID 11762142
4-chlorobenzenesulfonic acid;[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methanol
CID 87639214
(2R,3S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)-1,4-oxathiane 4,4-dioxide
CID 139662978
4-(2,4-difluorophenyl)-2-[4-(3-fluorophenyl)phenyl]-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole
CID 155672468

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-(2,4-difluorophenyl)-4-methylideneoxolan-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[(2R)-2-(2,4-difluorophenyl)-4-methylideneoxolan-2-yl]methyl]-1,2,4-triazole (CID 102443432) is 1-[[(2R)-2-(2,4-difluorophenyl)-4-methylideneoxolan-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[(2R)-2-(2,4-difluorophenyl)-4-methylideneoxolan-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[(2R)-2-(2,4-difluorophenyl)-4-methylideneoxolan-2-yl]methyl]-1,2,4-triazole is C=C1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1.
What is the InChIKey of 1-[[(2R)-2-(2,4-difluorophenyl)-4-methylideneoxolan-2-yl]methyl]-1,2,4-triazole?
The InChIKey is GJMUJLYHXPCTOI-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H13F2N3O/c1-10-5-14(20-6-10,7-19-9-17-8-18-19)12-3-2-11(15)4-13(12)16/h2-4,8-9H,1,5-7H2/t14-/m0/s1.
What are the key properties of 1-[[(2R)-2-(2,4-difluorophenyl)-4-methylideneoxolan-2-yl]methyl]-1,2,4-triazole?
1-[[(2R)-2-(2,4-difluorophenyl)-4-methylideneoxolan-2-yl]methyl]-1,2,4-triazole has a molecular weight of 277.27 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2-(2,4-difluorophenyl)-4-methylideneoxolan-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 102443432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).