4-(azetidin-3-yl)-2-(2,2-difluoroethyl)-5-propan-2-yl-1,2,4-triazol-3-one

C10H16F2N4O — CID 121208064

IUPAC4-(azetidin-3-yl)-2-(2,2-difluoroethyl)-5-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)c1nn(CC(F)F)c(=O)n1C1CNC1
InChIInChI=1S/C10H16F2N4O/c1-6(2)9-14-15(5-8(11)12)10(17)16(9)7-3-13-4-7/h6-8,13H,3-5H2,1-2H3
InChIKeyMQHVQNOXTZDXLJ-UHFFFAOYSA-N
MW246.26 g/mol
LogP0.58
Rot. Bonds4

About 4-(azetidin-3-yl)-2-(2,2-difluoroethyl)-5-propan-2-yl-1,2,4-triazol-3-one

4-(azetidin-3-yl)-2-(2,2-difluoroethyl)-5-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 121208064) has the molecular formula C10H16F2N4O and a molecular weight of 246.26 g/mol. Its IUPAC name is 4-(azetidin-3-yl)-2-(2,2-difluoroethyl)-5-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(azetidin-3-yl)-2-(2,2-difluoroethyl)-5-propan-2-yl-1,2,4-triazol-3-one
PubChem CID121208064
Molecular FormulaC10H16F2N4O
Molecular Weight246.26 g/mol
Exact Mass246.13
IUPAC Name4-(azetidin-3-yl)-2-(2,2-difluoroethyl)-5-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)c1nn(CC(F)F)c(=O)n1C1CNC1
InChIInChI=1S/C10H16F2N4O/c1-6(2)9-14-15(5-8(11)12)10(17)16(9)7-3-13-4-7/h6-8,13H,3-5H2,1-2H3
InChIKeyMQHVQNOXTZDXLJ-UHFFFAOYSA-N
XLogP0.58
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(azetidin-3-yl)-2-(2,2-difluoroethyl)-5-propan-2-yl-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-(azetidin-3-yl)-2-(2,2-difluoroethyl)-5-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 4-(azetidin-3-yl)-2-(2,2-difluoroethyl)-5-propan-2-yl-1,2,4-triazol-3-one (CID 121208064) is 4-(azetidin-3-yl)-2-(2,2-difluoroethyl)-5-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(azetidin-3-yl)-2-(2,2-difluoroethyl)-5-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(azetidin-3-yl)-2-(2,2-difluoroethyl)-5-propan-2-yl-1,2,4-triazol-3-one is CC(C)c1nn(CC(F)F)c(=O)n1C1CNC1.
What is the InChIKey of 4-(azetidin-3-yl)-2-(2,2-difluoroethyl)-5-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is MQHVQNOXTZDXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2N4O/c1-6(2)9-14-15(5-8(11)12)10(17)16(9)7-3-13-4-7/h6-8,13H,3-5H2,1-2H3.
What are the key properties of 4-(azetidin-3-yl)-2-(2,2-difluoroethyl)-5-propan-2-yl-1,2,4-triazol-3-one?
4-(azetidin-3-yl)-2-(2,2-difluoroethyl)-5-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 246.26 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-3-yl)-2-(2,2-difluoroethyl)-5-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 121208064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).