2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4H-1,2,4-triazol-3-one

C13H12F2N6O2 — CID 136657226

IUPAC2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]cnn1CC(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C13H12F2N6O2/c14-9-1-2-10(11(15)3-9)13(23,4-20-8-16-6-18-20)5-21-12(22)17-7-19-21/h1-3,6-8,23H,4-5H2,(H,17,19,22)
InChIKeyLAKRVUMLRQXDSM-UHFFFAOYSA-N
MW322.28 g/mol
LogP0.03
Rot. Bonds5

About 2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4H-1,2,4-triazol-3-one

2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4H-1,2,4-triazol-3-one (PubChem CID 136657226) has the molecular formula C13H12F2N6O2 and a molecular weight of 322.28 g/mol. Its IUPAC name is 2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4H-1,2,4-triazol-3-one
PubChem CID136657226
Molecular FormulaC13H12F2N6O2
Molecular Weight322.28 g/mol
Exact Mass322.10
IUPAC Name2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]cnn1CC(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C13H12F2N6O2/c14-9-1-2-10(11(15)3-9)13(23,4-20-8-16-6-18-20)5-21-12(22)17-7-19-21/h1-3,6-8,23H,4-5H2,(H,17,19,22)
InChIKeyLAKRVUMLRQXDSM-UHFFFAOYSA-N
XLogP0.03
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
(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-imidazol-1-yl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10447794
2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-5-trimethylsilylpentan-2-ol
CID 11121337
(2S)-2-(2,4-difluorophenyl)-1-(4-ethylidenepiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 145196912
2-(2,4-difluorophenyl)-1-(4-ethylidenepiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 145196921
(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-one
CID 141476977
2-(2,4-difluorophenyl)-1-[(3-fluorophenyl)methylselanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 171345060
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
2-(2,4-difluorophenyl)-1-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 70691806
1-(4-amino-1,2,4-triazol-4-ium-1-yl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonate
CID 11133512
1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethanone
CID 86702265

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4H-1,2,4-triazol-3-one (CID 136657226) is 2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4H-1,2,4-triazol-3-one is O=c1[nH]cnn1CC(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4H-1,2,4-triazol-3-one?
The InChIKey is LAKRVUMLRQXDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N6O2/c14-9-1-2-10(11(15)3-9)13(23,4-20-8-16-6-18-20)5-21-12(22)17-7-19-21/h1-3,6-8,23H,4-5H2,(H,17,19,22).
What are the key properties of 2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4H-1,2,4-triazol-3-one?
2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4H-1,2,4-triazol-3-one has a molecular weight of 322.28 g/mol, XLogP of 0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136657226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).