5-cyclobutyl-2-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one

C9H12F3N3O — CID 126953782

IUPAC5-cyclobutyl-2-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
SMILESCn1nc(C2CCC2)n(CC(F)(F)F)c1=O
InChIInChI=1S/C9H12F3N3O/c1-14-8(16)15(5-9(10,11)12)7(13-14)6-3-2-4-6/h6H,2-5H2,1H3
InChIKeyXRUSQWXXTGGFAW-UHFFFAOYSA-N
MW235.21 g/mol
LogP1.41
Rot. Bonds2

About 5-cyclobutyl-2-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one

5-cyclobutyl-2-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one (PubChem CID 126953782) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is 5-cyclobutyl-2-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-cyclobutyl-2-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
PubChem CID126953782
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name5-cyclobutyl-2-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
SMILESCn1nc(C2CCC2)n(CC(F)(F)F)c1=O
InChIInChI=1S/C9H12F3N3O/c1-14-8(16)15(5-9(10,11)12)7(13-14)6-3-2-4-6/h6H,2-5H2,1H3
InChIKeyXRUSQWXXTGGFAW-UHFFFAOYSA-N
XLogP1.41
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(cyclopropylmethyl)-3-methyl-4-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953692
5-Butyl-4-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one
CID 70886778
1-(cyclobutylmethyl)-3-(fluoromethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953637
4-tert-butyl-3-cyclobutyl-1-(2,2-difluoroethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953766
1-(cyclobutylmethyl)-4-methyl-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953823
1-(cyclobutylmethyl)-3,4-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953684
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-4-cyclopropyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953774
1-(but-2-yn-1-yl)-3-cyclobutyl-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953778
3-cyclobutyl-1,4-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953780

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-2-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-cyclobutyl-2-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one (CID 126953782) is 5-cyclobutyl-2-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-cyclobutyl-2-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-cyclobutyl-2-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one is Cn1nc(C2CCC2)n(CC(F)(F)F)c1=O.
What is the InChIKey of 5-cyclobutyl-2-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one?
The InChIKey is XRUSQWXXTGGFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c1-14-8(16)15(5-9(10,11)12)7(13-14)6-3-2-4-6/h6H,2-5H2,1H3.
What are the key properties of 5-cyclobutyl-2-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one?
5-cyclobutyl-2-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one has a molecular weight of 235.21 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-2-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 126953782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).