2-(2,4-difluorophenyl)-1-(4-oxido-1,2,4-triazol-4-ium-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol

C13H12F2N6O2 — CID 154789972

IUPAC2-(2,4-difluorophenyl)-1-(4-oxido-1,2,4-triazol-4-ium-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILES[O-][n+]1cnn(CC(O)(Cn2cncn2)c2ccc(F)cc2F)c1
InChIInChI=1S/C13H12F2N6O2/c14-10-1-2-11(12(15)3-10)13(22,4-19-7-16-6-17-19)5-20-9-21(23)8-18-20/h1-3,6-9,22H,4-5H2
InChIKeyQEEPILPFZHXTDA-UHFFFAOYSA-N
MW322.28 g/mol
LogP-0.03
Rot. Bonds5

About 2-(2,4-difluorophenyl)-1-(4-oxido-1,2,4-triazol-4-ium-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol

2-(2,4-difluorophenyl)-1-(4-oxido-1,2,4-triazol-4-ium-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 154789972) has the molecular formula C13H12F2N6O2 and a molecular weight of 322.28 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-(4-oxido-1,2,4-triazol-4-ium-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-(4-oxido-1,2,4-triazol-4-ium-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID154789972
Molecular FormulaC13H12F2N6O2
Molecular Weight322.28 g/mol
Exact Mass322.10
IUPAC Name2-(2,4-difluorophenyl)-1-(4-oxido-1,2,4-triazol-4-ium-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILES[O-][n+]1cnn(CC(O)(Cn2cncn2)c2ccc(F)cc2F)c1
InChIInChI=1S/C13H12F2N6O2/c14-10-1-2-11(12(15)3-10)13(22,4-19-7-16-6-17-19)5-20-9-21(23)8-18-20/h1-3,6-9,22H,4-5H2
InChIKeyQEEPILPFZHXTDA-UHFFFAOYSA-N
XLogP-0.03
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-(4-oxido-1,2,4-triazol-4-ium-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1-(4-oxido-1,2,4-triazol-4-ium-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 154789972) is 2-(2,4-difluorophenyl)-1-(4-oxido-1,2,4-triazol-4-ium-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-(4-oxido-1,2,4-triazol-4-ium-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-(4-oxido-1,2,4-triazol-4-ium-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol is [O-][n+]1cnn(CC(O)(Cn2cncn2)c2ccc(F)cc2F)c1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-(4-oxido-1,2,4-triazol-4-ium-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is QEEPILPFZHXTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N6O2/c14-10-1-2-11(12(15)3-10)13(22,4-19-7-16-6-17-19)5-20-9-21(23)8-18-20/h1-3,6-9,22H,4-5H2.
What are the key properties of 2-(2,4-difluorophenyl)-1-(4-oxido-1,2,4-triazol-4-ium-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1-(4-oxido-1,2,4-triazol-4-ium-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 322.28 g/mol, XLogP of -0.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-(4-oxido-1,2,4-triazol-4-ium-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 154789972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).