1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethanone

C19H17F2N3O3 — CID 86702265

IUPAC1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCC(O)(Cn2cncn2)c2ccc(F)cc2F)cc1
InChIInChI=1S/C19H17F2N3O3/c1-13(25)14-2-5-16(6-3-14)27-10-19(26,9-24-12-22-11-23-24)17-7-4-15(20)8-18(17)21/h2-8,11-12,26H,9-10H2,1H3
InChIKeyKNXPLQXHWVGPGK-UHFFFAOYSA-N
MW373.36 g/mol
LogP2.73
Rot. Bonds7

About 1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethanone

1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethanone (PubChem CID 86702265) has the molecular formula C19H17F2N3O3 and a molecular weight of 373.36 g/mol. Its IUPAC name is 1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethanone
PubChem CID86702265
Molecular FormulaC19H17F2N3O3
Molecular Weight373.36 g/mol
Exact Mass373.12
IUPAC Name1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCC(O)(Cn2cncn2)c2ccc(F)cc2F)cc1
InChIInChI=1S/C19H17F2N3O3/c1-13(25)14-2-5-16(6-3-14)27-10-19(26,9-24-12-22-11-23-24)17-7-4-15(20)8-18(17)21/h2-8,11-12,26H,9-10H2,1H3
InChIKeyKNXPLQXHWVGPGK-UHFFFAOYSA-N
XLogP2.73
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-3-(4-octoxyphenyl)prop-2-en-1-one
CID 71491340
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
1-[4-[(3E)-4-(2,4-dichlorophenyl)buta-1,3-dien-2-yl]phenoxy]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 122643774
(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-one
CID 141476977
2-(2,4-difluorophenyl)-1-[4-[(3E)-4-(1-methylindol-3-yl)buta-1,3-dien-2-yl]phenoxy]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 89304512
N-(4-chlorophenyl)-4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazine-1-carboxamide
CID 10120645
2-(2,4-difluorophenyl)-1-[4-[(4-methylphenoxy)methyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 78322012
(2S)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol
CID 171759280
1-(4-chlorophenyl)-1-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]urea
CID 70026905
(2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54205825
2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-5-trimethylsilylpentan-2-ol
CID 11121337
2-(2,4-difluorophenyl)-1-[4-(4-phenoxybutyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 42623939

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethanone (CID 86702265) is 1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethanone is CC(=O)c1ccc(OCC(O)(Cn2cncn2)c2ccc(F)cc2F)cc1.
What is the InChIKey of 1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethanone?
The InChIKey is KNXPLQXHWVGPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O3/c1-13(25)14-2-5-16(6-3-14)27-10-19(26,9-24-12-22-11-23-24)17-7-4-15(20)8-18(17)21/h2-8,11-12,26H,9-10H2,1H3.
What are the key properties of 1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethanone?
1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethanone has a molecular weight of 373.36 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethanone is sourced from PubChem (CID 86702265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).