4-tert-butyl-5-cyclobutyl-2-(2,2-difluoroethyl)-1,2,4-triazol-3-one

C12H19F2N3O — CID 126953766

IUPAC4-tert-butyl-5-cyclobutyl-2-(2,2-difluoroethyl)-1,2,4-triazol-3-one
SMILESCC(C)(C)n1c(C2CCC2)nn(CC(F)F)c1=O
InChIInChI=1S/C12H19F2N3O/c1-12(2,3)17-10(8-5-4-6-8)15-16(11(17)18)7-9(13)14/h8-9H,4-7H2,1-3H3
InChIKeyAUWLFOVLOJFJNU-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.33
Rot. Bonds3

About 4-tert-butyl-5-cyclobutyl-2-(2,2-difluoroethyl)-1,2,4-triazol-3-one

4-tert-butyl-5-cyclobutyl-2-(2,2-difluoroethyl)-1,2,4-triazol-3-one (PubChem CID 126953766) has the molecular formula C12H19F2N3O and a molecular weight of 259.30 g/mol. Its IUPAC name is 4-tert-butyl-5-cyclobutyl-2-(2,2-difluoroethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-tert-butyl-5-cyclobutyl-2-(2,2-difluoroethyl)-1,2,4-triazol-3-one
PubChem CID126953766
Molecular FormulaC12H19F2N3O
Molecular Weight259.30 g/mol
Exact Mass259.15
IUPAC Name4-tert-butyl-5-cyclobutyl-2-(2,2-difluoroethyl)-1,2,4-triazol-3-one
SMILESCC(C)(C)n1c(C2CCC2)nn(CC(F)F)c1=O
InChIInChI=1S/C12H19F2N3O/c1-12(2,3)17-10(8-5-4-6-8)15-16(11(17)18)7-9(13)14/h8-9H,4-7H2,1-3H3
InChIKeyAUWLFOVLOJFJNU-UHFFFAOYSA-N
XLogP2.33
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclobutyl-1-methyl-4-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953782
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
1-(cyclobutylmethyl)-3-(fluoromethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953637
1-(cyclobutylmethyl)-4-methyl-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953823
4-Butyl-2-tert-butyl-5-(fluoromethyl)-1,2,4-triazol-3-one
CID 164994312
1-(cyclobutylmethyl)-4-cyclopropyl-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953675
4-tert-butyl-3-cyclobutyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953767
3-cyclobutyl-1-methyl-4-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953768
3-cyclobutyl-4-(cyclopropylmethyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953772
3-cyclobutyl-1-methyl-4-(2-methylpropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953781
2-Tert-butyl-4-(cyclobutylmethyl)-5-methyl-1,2,4-triazol-3-one
CID 132284277

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-cyclobutyl-2-(2,2-difluoroethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-tert-butyl-5-cyclobutyl-2-(2,2-difluoroethyl)-1,2,4-triazol-3-one (CID 126953766) is 4-tert-butyl-5-cyclobutyl-2-(2,2-difluoroethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-tert-butyl-5-cyclobutyl-2-(2,2-difluoroethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-tert-butyl-5-cyclobutyl-2-(2,2-difluoroethyl)-1,2,4-triazol-3-one is CC(C)(C)n1c(C2CCC2)nn(CC(F)F)c1=O.
What is the InChIKey of 4-tert-butyl-5-cyclobutyl-2-(2,2-difluoroethyl)-1,2,4-triazol-3-one?
The InChIKey is AUWLFOVLOJFJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N3O/c1-12(2,3)17-10(8-5-4-6-8)15-16(11(17)18)7-9(13)14/h8-9H,4-7H2,1-3H3.
What are the key properties of 4-tert-butyl-5-cyclobutyl-2-(2,2-difluoroethyl)-1,2,4-triazol-3-one?
4-tert-butyl-5-cyclobutyl-2-(2,2-difluoroethyl)-1,2,4-triazol-3-one has a molecular weight of 259.30 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-cyclobutyl-2-(2,2-difluoroethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 126953766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).