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

C11H18F3N3O2 — CID 176774013

IUPAC4,5-di(propan-2-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
SMILESCC(C)c1nn(CC(O)C(F)(F)F)c(=O)n1C(C)C
InChIInChI=1S/C11H18F3N3O2/c1-6(2)9-15-16(5-8(18)11(12,13)14)10(19)17(9)7(3)4/h6-8,18H,5H2,1-4H3
InChIKeyAOQKBTLLUAEPAI-UHFFFAOYSA-N
MW281.28 g/mol
LogP1.67
Rot. Bonds4

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

4,5-di(propan-2-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one (PubChem CID 176774013) has the molecular formula C11H18F3N3O2 and a molecular weight of 281.28 g/mol. Its IUPAC name is 4,5-di(propan-2-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4,5-di(propan-2-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
PubChem CID176774013
Molecular FormulaC11H18F3N3O2
Molecular Weight281.28 g/mol
Exact Mass281.14
IUPAC Name4,5-di(propan-2-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
SMILESCC(C)c1nn(CC(O)C(F)(F)F)c(=O)n1C(C)C
InChIInChI=1S/C11H18F3N3O2/c1-6(2)9-15-16(5-8(18)11(12,13)14)10(19)17(9)7(3)4/h6-8,18H,5H2,1-4H3
InChIKeyAOQKBTLLUAEPAI-UHFFFAOYSA-N
XLogP1.67
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(Fluoromethyl)-4-(2-hydroxyethyl)-2-propan-2-yl-1,2,4-triazol-3-one
CID 154642296
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-Tert-butyl-4-(2,2-difluoroethyl)-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 164708136
2-(2,2-Difluoro-3-hydroxypropyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
CID 176773921
5-(Hydroxymethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one
CID 154642315
2-Tert-butyl-4-ethyl-5-(1-hydroxyethyl)-1,2,4-triazol-3-one
CID 164708140
2-(2-Hydroxy-2-methylpropyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
CID 176773652
2-(2-Hydroxyethyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
CID 176773803
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

Frequently Asked Questions

What is the IUPAC name of 4,5-di(propan-2-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?
The IUPAC name of 4,5-di(propan-2-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one (CID 176774013) is 4,5-di(propan-2-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4,5-di(propan-2-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4,5-di(propan-2-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one is CC(C)c1nn(CC(O)C(F)(F)F)c(=O)n1C(C)C.
What is the InChIKey of 4,5-di(propan-2-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?
The InChIKey is AOQKBTLLUAEPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O2/c1-6(2)9-15-16(5-8(18)11(12,13)14)10(19)17(9)7(3)4/h6-8,18H,5H2,1-4H3.
What are the key properties of 4,5-di(propan-2-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?
4,5-di(propan-2-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one has a molecular weight of 281.28 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-di(propan-2-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 176774013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).