4-(2-fluorobutyl)-2-methyl-1,2,4-triazol-3-one

C7H12FN3O — CID 130627731

IUPAC4-(2-fluorobutyl)-2-methyl-1,2,4-triazol-3-one
SMILESCCC(F)Cn1cnn(C)c1=O
InChIInChI=1S/C7H12FN3O/c1-3-6(8)4-11-5-9-10(2)7(11)12/h5-6H,3-4H2,1-2H3
InChIKeyAJNAUAHYNJAOES-UHFFFAOYSA-N
MW173.19 g/mol
LogP0.33
Rot. Bonds3

About 4-(2-fluorobutyl)-2-methyl-1,2,4-triazol-3-one

4-(2-fluorobutyl)-2-methyl-1,2,4-triazol-3-one (PubChem CID 130627731) has the molecular formula C7H12FN3O and a molecular weight of 173.19 g/mol. Its IUPAC name is 4-(2-fluorobutyl)-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(2-fluorobutyl)-2-methyl-1,2,4-triazol-3-one
PubChem CID130627731
Molecular FormulaC7H12FN3O
Molecular Weight173.19 g/mol
Exact Mass173.10
IUPAC Name4-(2-fluorobutyl)-2-methyl-1,2,4-triazol-3-one
SMILESCCC(F)Cn1cnn(C)c1=O
InChIInChI=1S/C7H12FN3O/c1-3-6(8)4-11-5-9-10(2)7(11)12/h5-6H,3-4H2,1-2H3
InChIKeyAJNAUAHYNJAOES-UHFFFAOYSA-N
XLogP0.33
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(2-fluorobutyl)-2-methyl-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorobutyl)-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-(2-fluorobutyl)-2-methyl-1,2,4-triazol-3-one (CID 130627731) is 4-(2-fluorobutyl)-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(2-fluorobutyl)-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(2-fluorobutyl)-2-methyl-1,2,4-triazol-3-one is CCC(F)Cn1cnn(C)c1=O.
What is the InChIKey of 4-(2-fluorobutyl)-2-methyl-1,2,4-triazol-3-one?
The InChIKey is AJNAUAHYNJAOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12FN3O/c1-3-6(8)4-11-5-9-10(2)7(11)12/h5-6H,3-4H2,1-2H3.
What are the key properties of 4-(2-fluorobutyl)-2-methyl-1,2,4-triazol-3-one?
4-(2-fluorobutyl)-2-methyl-1,2,4-triazol-3-one has a molecular weight of 173.19 g/mol, XLogP of 0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorobutyl)-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 130627731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).