2-(cyclobutylmethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

C9H12F3N3O — CID 126953823

IUPAC2-(cyclobutylmethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(CC2CCC2)c1=O
InChIInChI=1S/C9H12F3N3O/c1-14-7(9(10,11)12)13-15(8(14)16)5-6-3-2-4-6/h6H,2-5H2,1H3
InChIKeyJHWDVAZYQOQHRH-UHFFFAOYSA-N
MW235.21 g/mol
LogP1.40
Rot. Bonds2

About 2-(cyclobutylmethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

2-(cyclobutylmethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 126953823) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID126953823
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name2-(cyclobutylmethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(CC2CCC2)c1=O
InChIInChI=1S/C9H12F3N3O/c1-14-7(9(10,11)12)13-15(8(14)16)5-6-3-2-4-6/h6H,2-5H2,1H3
InChIKeyJHWDVAZYQOQHRH-UHFFFAOYSA-N
XLogP1.40
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 ≤ 51.40
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
3-cyclopentyl-1-(2,2-difluoroethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953791
5-(Difluoromethyl)-4-methyl-2-pentyl-1,2,4-triazol-3-one
CID 70362030
4-Methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
CID 132131481
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
2-[(3,3-Difluorocyclobutyl)methyl]-4-methyl-1,2,4-triazol-3-one
CID 131182120
2-(Cyclobutylmethyl)-4-methyl-1,2,4-triazol-3-one
CID 115774400
1-(cyclobutylmethyl)-3,4-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953684
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
3-tert-butyl-1-(cyclobutylmethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953804

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-(cyclobutylmethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 126953823) is 2-(cyclobutylmethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(cyclobutylmethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-(cyclobutylmethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cn1c(C(F)(F)F)nn(CC2CCC2)c1=O.
What is the InChIKey of 2-(cyclobutylmethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is JHWDVAZYQOQHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c1-14-7(9(10,11)12)13-15(8(14)16)5-6-3-2-4-6/h6H,2-5H2,1H3.
What are the key properties of 2-(cyclobutylmethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
2-(cyclobutylmethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 235.21 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 126953823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).