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

C9H14FN3O — CID 126953637

IUPAC2-(cyclobutylmethyl)-5-(fluoromethyl)-4-methyl-1,2,4-triazol-3-one
SMILESCn1c(CF)nn(CC2CCC2)c1=O
InChIInChI=1S/C9H14FN3O/c1-12-8(5-10)11-13(9(12)14)6-7-3-2-4-7/h7H,2-6H2,1H3
InChIKeyPGAOAIUIHQTAGG-UHFFFAOYSA-N
MW199.23 g/mol
LogP0.85
Rot. Bonds3

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

2-(cyclobutylmethyl)-5-(fluoromethyl)-4-methyl-1,2,4-triazol-3-one (PubChem CID 126953637) has the molecular formula C9H14FN3O and a molecular weight of 199.23 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-5-(fluoromethyl)-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-5-(fluoromethyl)-4-methyl-1,2,4-triazol-3-one
PubChem CID126953637
Molecular FormulaC9H14FN3O
Molecular Weight199.23 g/mol
Exact Mass199.11
IUPAC Name2-(cyclobutylmethyl)-5-(fluoromethyl)-4-methyl-1,2,4-triazol-3-one
SMILESCn1c(CF)nn(CC2CCC2)c1=O
InChIInChI=1S/C9H14FN3O/c1-12-8(5-10)11-13(9(12)14)6-7-3-2-4-7/h7H,2-6H2,1H3
InChIKeyPGAOAIUIHQTAGG-UHFFFAOYSA-N
XLogP0.85
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 50.85
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
5-(Difluoromethyl)-4-methyl-2-pentyl-1,2,4-triazol-3-one
CID 70362030
1-(cyclopentylmethyl)-3-(fluoromethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953638
1-(cyclopropylmethyl)-3-(fluoromethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953639
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
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)-4-cyclopropyl-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953675
1-(cyclobutylmethyl)-3,4-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953684
1-(cyclobutylmethyl)-3-cyclopropyl-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953733
1-(but-2-yn-1-yl)-3-cyclobutyl-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953778

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-5-(fluoromethyl)-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(cyclobutylmethyl)-5-(fluoromethyl)-4-methyl-1,2,4-triazol-3-one (CID 126953637) is 2-(cyclobutylmethyl)-5-(fluoromethyl)-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(cyclobutylmethyl)-5-(fluoromethyl)-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(cyclobutylmethyl)-5-(fluoromethyl)-4-methyl-1,2,4-triazol-3-one is Cn1c(CF)nn(CC2CCC2)c1=O.
What is the InChIKey of 2-(cyclobutylmethyl)-5-(fluoromethyl)-4-methyl-1,2,4-triazol-3-one?
The InChIKey is PGAOAIUIHQTAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN3O/c1-12-8(5-10)11-13(9(12)14)6-7-3-2-4-7/h7H,2-6H2,1H3.
What are the key properties of 2-(cyclobutylmethyl)-5-(fluoromethyl)-4-methyl-1,2,4-triazol-3-one?
2-(cyclobutylmethyl)-5-(fluoromethyl)-4-methyl-1,2,4-triazol-3-one has a molecular weight of 199.23 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-5-(fluoromethyl)-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 126953637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).