2-(2,2-difluoro-3-hydroxypropyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one

C11H19F2N3O2 — CID 176773921

IUPAC2-(2,2-difluoro-3-hydroxypropyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
SMILESCC(C)c1nn(CC(F)(F)CO)c(=O)n1C(C)C
InChIInChI=1S/C11H19F2N3O2/c1-7(2)9-14-15(5-11(12,13)6-17)10(18)16(9)8(3)4/h7-8,17H,5-6H2,1-4H3
InChIKeyONYHWLLSOICFOZ-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.38
Rot. Bonds5

About 2-(2,2-difluoro-3-hydroxypropyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one

2-(2,2-difluoro-3-hydroxypropyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one (PubChem CID 176773921) has the molecular formula C11H19F2N3O2 and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-(2,2-difluoro-3-hydroxypropyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(2,2-difluoro-3-hydroxypropyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
PubChem CID176773921
Molecular FormulaC11H19F2N3O2
Molecular Weight263.29 g/mol
Exact Mass263.14
IUPAC Name2-(2,2-difluoro-3-hydroxypropyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
SMILESCC(C)c1nn(CC(F)(F)CO)c(=O)n1C(C)C
InChIInChI=1S/C11H19F2N3O2/c1-7(2)9-14-15(5-11(12,13)6-17)10(18)16(9)8(3)4/h7-8,17H,5-6H2,1-4H3
InChIKeyONYHWLLSOICFOZ-UHFFFAOYSA-N
XLogP1.38
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,2-Difluoroethyl)-5-(hydroxymethyl)-2-propan-2-yl-1,2,4-triazol-3-one
CID 154993471
2-Butan-2-yl-5-(fluoromethyl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-one
CID 160898501
2-(2,2-Difluoroethyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
CID 176773895
4,5-Di(propan-2-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
CID 176773930
4,5-Di(propan-2-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
CID 176774013
2-(2-Hydroxyethyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
CID 176773803
2-(3-Hydroxycyclobutyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
CID 176773804
2-(1-Hydroxy-2-methylpropan-2-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
CID 176773812
2-(2-Hydroxypropyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
CID 176773834
2-(1,3-Dihydroxypropan-2-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
CID 176773919
5-(2-Hydroxypropyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 178108825

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-3-hydroxypropyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one?
The IUPAC name of 2-(2,2-difluoro-3-hydroxypropyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one (CID 176773921) is 2-(2,2-difluoro-3-hydroxypropyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(2,2-difluoro-3-hydroxypropyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-(2,2-difluoro-3-hydroxypropyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one is CC(C)c1nn(CC(F)(F)CO)c(=O)n1C(C)C.
What is the InChIKey of 2-(2,2-difluoro-3-hydroxypropyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one?
The InChIKey is ONYHWLLSOICFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2N3O2/c1-7(2)9-14-15(5-11(12,13)6-17)10(18)16(9)8(3)4/h7-8,17H,5-6H2,1-4H3.
What are the key properties of 2-(2,2-difluoro-3-hydroxypropyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one?
2-(2,2-difluoro-3-hydroxypropyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one has a molecular weight of 263.29 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-3-hydroxypropyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one is sourced from PubChem (CID 176773921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).