1-[[2-(2,4-difluorophenyl)-3-methyl-1,4-oxathian-2-yl]methyl]-1,2,4-triazole

C14H15F2N3OS — CID 67813564

IUPAC1-[[2-(2,4-difluorophenyl)-3-methyl-1,4-oxathian-2-yl]methyl]-1,2,4-triazole
SMILESCC1SCCOC1(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C14H15F2N3OS/c1-10-14(20-4-5-21-10,7-19-9-17-8-18-19)12-3-2-11(15)6-13(12)16/h2-3,6,8-10H,4-5,7H2,1H3
InChIKeyYEBFBMVIHPZFLE-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.60
Rot. Bonds3

About 1-[[2-(2,4-difluorophenyl)-3-methyl-1,4-oxathian-2-yl]methyl]-1,2,4-triazole

1-[[2-(2,4-difluorophenyl)-3-methyl-1,4-oxathian-2-yl]methyl]-1,2,4-triazole (PubChem CID 67813564) has the molecular formula C14H15F2N3OS and a molecular weight of 311.36 g/mol. Its IUPAC name is 1-[[2-(2,4-difluorophenyl)-3-methyl-1,4-oxathian-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[2-(2,4-difluorophenyl)-3-methyl-1,4-oxathian-2-yl]methyl]-1,2,4-triazole
PubChem CID67813564
Molecular FormulaC14H15F2N3OS
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name1-[[2-(2,4-difluorophenyl)-3-methyl-1,4-oxathian-2-yl]methyl]-1,2,4-triazole
SMILESCC1SCCOC1(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C14H15F2N3OS/c1-10-14(20-4-5-21-10,7-19-9-17-8-18-19)12-3-2-11(15)6-13(12)16/h2-3,6,8-10H,4-5,7H2,1H3
InChIKeyYEBFBMVIHPZFLE-UHFFFAOYSA-N
XLogP2.60
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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,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-[(2R,3R)-3-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)oxiran-2-yl]-1,2,4-triazole
CID 11833631
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
1-[[2-(2,4-difluorophenyl)oxan-2-yl]methyl]-1,2,4-triazole
CID 172701548
[(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-[[(2R)-2-(2,4-difluorophenyl)-4-methylideneoxolan-2-yl]methyl]-1,2,4-triazole
CID 102443432
1-[(5R)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 67867744
[(2R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methanol
CID 70972074
[(2R,3R)-2-(2,4-difluorophenyl)-6-hydroxy-3-methyl-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]-[4-(trifluoromethyl)phenyl]methanone;ethanolate
CID 159667249

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,4-difluorophenyl)-3-methyl-1,4-oxathian-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[2-(2,4-difluorophenyl)-3-methyl-1,4-oxathian-2-yl]methyl]-1,2,4-triazole (CID 67813564) is 1-[[2-(2,4-difluorophenyl)-3-methyl-1,4-oxathian-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[2-(2,4-difluorophenyl)-3-methyl-1,4-oxathian-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[2-(2,4-difluorophenyl)-3-methyl-1,4-oxathian-2-yl]methyl]-1,2,4-triazole is CC1SCCOC1(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 1-[[2-(2,4-difluorophenyl)-3-methyl-1,4-oxathian-2-yl]methyl]-1,2,4-triazole?
The InChIKey is YEBFBMVIHPZFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3OS/c1-10-14(20-4-5-21-10,7-19-9-17-8-18-19)12-3-2-11(15)6-13(12)16/h2-3,6,8-10H,4-5,7H2,1H3.
What are the key properties of 1-[[2-(2,4-difluorophenyl)-3-methyl-1,4-oxathian-2-yl]methyl]-1,2,4-triazole?
1-[[2-(2,4-difluorophenyl)-3-methyl-1,4-oxathian-2-yl]methyl]-1,2,4-triazole has a molecular weight of 311.36 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,4-difluorophenyl)-3-methyl-1,4-oxathian-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 67813564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).