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

C8H14FN3O — CID 126953642

IUPAC5-(fluoromethyl)-2-methyl-4-(2-methylpropyl)-1,2,4-triazol-3-one
SMILESCC(C)Cn1c(CF)nn(C)c1=O
InChIInChI=1S/C8H14FN3O/c1-6(2)5-12-7(4-9)10-11(3)8(12)13/h6H,4-5H2,1-3H3
InChIKeyUWZFSBUWUGACSV-UHFFFAOYSA-N
MW187.22 g/mol
LogP0.71
Rot. Bonds3

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

5-(fluoromethyl)-2-methyl-4-(2-methylpropyl)-1,2,4-triazol-3-one (PubChem CID 126953642) has the molecular formula C8H14FN3O and a molecular weight of 187.22 g/mol. Its IUPAC name is 5-(fluoromethyl)-2-methyl-4-(2-methylpropyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(fluoromethyl)-2-methyl-4-(2-methylpropyl)-1,2,4-triazol-3-one
PubChem CID126953642
Molecular FormulaC8H14FN3O
Molecular Weight187.22 g/mol
Exact Mass187.11
IUPAC Name5-(fluoromethyl)-2-methyl-4-(2-methylpropyl)-1,2,4-triazol-3-one
SMILESCC(C)Cn1c(CF)nn(C)c1=O
InChIInChI=1S/C8H14FN3O/c1-6(2)5-12-7(4-9)10-11(3)8(12)13/h6H,4-5H2,1-3H3
InChIKeyUWZFSBUWUGACSV-UHFFFAOYSA-N
XLogP0.71
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-Diethyl-2-propyl-1,2,4-triazol-3-one
CID 154699959
1-(cyclopropylmethyl)-3-methyl-4-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953692
4-Butyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 20798642
5-(Difluoromethyl)-4-ethyl-2-methyl-1,2,4-triazol-3-one
CID 22091026
4-Methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
CID 132131481
5-(1-Fluoroethyl)-2,4-dimethyl-1,2,4-triazol-3-one
CID 141913164
2-Methyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 149258542
5-(Fluoromethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one
CID 154642226
4-Ethyl-5-(fluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-one
CID 154993212
2-Tert-butyl-4-ethyl-5-(fluoromethyl)-1,2,4-triazol-3-one
CID 164708132
2-Tert-butyl-5-(fluoromethyl)-4-propyl-1,2,4-triazol-3-one
CID 164708138
2-[(2S)-2-fluoropropyl]-4,5-dimethyl-1,2,4-triazol-3-one
CID 173102465

Frequently Asked Questions

What is the IUPAC name of 5-(fluoromethyl)-2-methyl-4-(2-methylpropyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-(fluoromethyl)-2-methyl-4-(2-methylpropyl)-1,2,4-triazol-3-one (CID 126953642) is 5-(fluoromethyl)-2-methyl-4-(2-methylpropyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(fluoromethyl)-2-methyl-4-(2-methylpropyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-(fluoromethyl)-2-methyl-4-(2-methylpropyl)-1,2,4-triazol-3-one is CC(C)Cn1c(CF)nn(C)c1=O.
What is the InChIKey of 5-(fluoromethyl)-2-methyl-4-(2-methylpropyl)-1,2,4-triazol-3-one?
The InChIKey is UWZFSBUWUGACSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14FN3O/c1-6(2)5-12-7(4-9)10-11(3)8(12)13/h6H,4-5H2,1-3H3.
What are the key properties of 5-(fluoromethyl)-2-methyl-4-(2-methylpropyl)-1,2,4-triazol-3-one?
5-(fluoromethyl)-2-methyl-4-(2-methylpropyl)-1,2,4-triazol-3-one has a molecular weight of 187.22 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(fluoromethyl)-2-methyl-4-(2-methylpropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 126953642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).