[2-acetyloxy-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propyl] acetate

C15H15F2N3O4 — CID 21459695

IUPAC[2-acetyloxy-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propyl] acetate
SMILESCC(=O)OCC(Cn1cncn1)(OC(C)=O)c1ccc(F)cc1F
InChIInChI=1S/C15H15F2N3O4/c1-10(21)23-7-15(24-11(2)22,6-20-9-18-8-19-20)13-4-3-12(16)5-14(13)17/h3-5,8-9H,6-7H2,1-2H3
InChIKeyJKACJYDMXYTMKD-UHFFFAOYSA-N
MW339.30 g/mol
LogP1.58
Rot. Bonds6

About [2-acetyloxy-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propyl] acetate

[2-acetyloxy-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propyl] acetate (PubChem CID 21459695) has the molecular formula C15H15F2N3O4 and a molecular weight of 339.30 g/mol. Its IUPAC name is [2-acetyloxy-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propyl] acetate
PubChem CID21459695
Molecular FormulaC15H15F2N3O4
Molecular Weight339.30 g/mol
Exact Mass339.10
IUPAC Name[2-acetyloxy-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propyl] acetate
SMILESCC(=O)OCC(Cn1cncn1)(OC(C)=O)c1ccc(F)cc1F
InChIInChI=1S/C15H15F2N3O4/c1-10(21)23-7-15(24-11(2)22,6-20-9-18-8-19-20)13-4-3-12(16)5-14(13)17/h3-5,8-9H,6-7H2,1-2H3
InChIKeyJKACJYDMXYTMKD-UHFFFAOYSA-N
XLogP1.58
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-2-(2,4-difluorophenyl)-3-sulfonyl-1-(1,2,4-triazol-1-yl)butan-2-yl] acetate
CID 10089691
1-[2-(2,4-difluorophenyl)-2-methoxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole
CID 90757078
(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-one
CID 141476977
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
2-[2-(2,4-difluorophenyl)-1,1-difluoro-2-methoxy-3-(1,2,4-triazol-1-yl)propyl]sulfonylethyl acetate
CID 19593122
[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2,12-dibromododecanoate
CID 44560540
1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethanone
CID 86702265
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] undecyl hydrogen phosphate
CID 11156957
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;methane
CID 159552172

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propyl] acetate?
The IUPAC name of [2-acetyloxy-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propyl] acetate (CID 21459695) is [2-acetyloxy-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propyl] acetate.
What is the SMILES notation for [2-acetyloxy-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propyl] acetate?
The canonical SMILES for [2-acetyloxy-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propyl] acetate is CC(=O)OCC(Cn1cncn1)(OC(C)=O)c1ccc(F)cc1F.
What is the InChIKey of [2-acetyloxy-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propyl] acetate?
The InChIKey is JKACJYDMXYTMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3O4/c1-10(21)23-7-15(24-11(2)22,6-20-9-18-8-19-20)13-4-3-12(16)5-14(13)17/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of [2-acetyloxy-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propyl] acetate?
[2-acetyloxy-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propyl] acetate has a molecular weight of 339.30 g/mol, XLogP of 1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propyl] acetate is sourced from PubChem (CID 21459695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).