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

C14H15F2N3O — CID 172701548

IUPAC1-[[2-(2,4-difluorophenyl)oxan-2-yl]methyl]-1,2,4-triazole
SMILESFc1ccc(C2(Cn3cncn3)CCCCO2)c(F)c1
InChIInChI=1S/C14H15F2N3O/c15-11-3-4-12(13(16)7-11)14(5-1-2-6-20-14)8-19-10-17-9-18-19/h3-4,7,9-10H,1-2,5-6,8H2
InChIKeyDAMBGUVUFQFFFP-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.65
Rot. Bonds3

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

1-[[2-(2,4-difluorophenyl)oxan-2-yl]methyl]-1,2,4-triazole (PubChem CID 172701548) has the molecular formula C14H15F2N3O and a molecular weight of 279.29 g/mol. Its IUPAC name is 1-[[2-(2,4-difluorophenyl)oxan-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[2-(2,4-difluorophenyl)oxan-2-yl]methyl]-1,2,4-triazole
PubChem CID172701548
Molecular FormulaC14H15F2N3O
Molecular Weight279.29 g/mol
Exact Mass279.12
IUPAC Name1-[[2-(2,4-difluorophenyl)oxan-2-yl]methyl]-1,2,4-triazole
SMILESFc1ccc(C2(Cn3cncn3)CCCCO2)c(F)c1
InChIInChI=1S/C14H15F2N3O/c15-11-3-4-12(13(16)7-11)14(5-1-2-6-20-14)8-19-10-17-9-18-19/h3-4,7,9-10H,1-2,5-6,8H2
InChIKeyDAMBGUVUFQFFFP-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(2R)-2-(2,4-difluorophenyl)-4-methylideneoxolan-2-yl]methyl]-1,2,4-triazole
CID 102443432
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
(2R,3S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)-1,4-oxathiane 4,4-dioxide
CID 139662978
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
[(2S,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methyl 4-bromobenzenesulfonate
CID 101184576

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,4-difluorophenyl)oxan-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[2-(2,4-difluorophenyl)oxan-2-yl]methyl]-1,2,4-triazole (CID 172701548) is 1-[[2-(2,4-difluorophenyl)oxan-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[2-(2,4-difluorophenyl)oxan-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[2-(2,4-difluorophenyl)oxan-2-yl]methyl]-1,2,4-triazole is Fc1ccc(C2(Cn3cncn3)CCCCO2)c(F)c1.
What is the InChIKey of 1-[[2-(2,4-difluorophenyl)oxan-2-yl]methyl]-1,2,4-triazole?
The InChIKey is DAMBGUVUFQFFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3O/c15-11-3-4-12(13(16)7-11)14(5-1-2-6-20-14)8-19-10-17-9-18-19/h3-4,7,9-10H,1-2,5-6,8H2.
What are the key properties of 1-[[2-(2,4-difluorophenyl)oxan-2-yl]methyl]-1,2,4-triazole?
1-[[2-(2,4-difluorophenyl)oxan-2-yl]methyl]-1,2,4-triazole has a molecular weight of 279.29 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,4-difluorophenyl)oxan-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 172701548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).