5-chloro-4-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-one

C6H8ClF2N3O — CID 167416064

IUPAC5-chloro-4-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1nc(Cl)n(C(F)F)c1=O
InChIInChI=1S/C6H8ClF2N3O/c1-3(2)12-6(13)11(5(8)9)4(7)10-12/h3,5H,1-2H3
InChIKeyHUHSFUHEORXNNE-UHFFFAOYSA-N
MW211.60 g/mol
LogP1.67
Rot. Bonds2

About 5-chloro-4-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-one

5-chloro-4-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 167416064) has the molecular formula C6H8ClF2N3O and a molecular weight of 211.60 g/mol. Its IUPAC name is 5-chloro-4-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-chloro-4-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-one
PubChem CID167416064
Molecular FormulaC6H8ClF2N3O
Molecular Weight211.60 g/mol
Exact Mass211.03
IUPAC Name5-chloro-4-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1nc(Cl)n(C(F)F)c1=O
InChIInChI=1S/C6H8ClF2N3O/c1-3(2)12-6(13)11(5(8)9)4(7)10-12/h3,5H,1-2H3
InChIKeyHUHSFUHEORXNNE-UHFFFAOYSA-N
XLogP1.67
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.60
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-chloro-4-(difluoromethyl)-2-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 5-chloro-4-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 5-chloro-4-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-one (CID 167416064) is 5-chloro-4-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-chloro-4-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 5-chloro-4-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-one is CC(C)n1nc(Cl)n(C(F)F)c1=O.
What is the InChIKey of 5-chloro-4-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is HUHSFUHEORXNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClF2N3O/c1-3(2)12-6(13)11(5(8)9)4(7)10-12/h3,5H,1-2H3.
What are the key properties of 5-chloro-4-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-one?
5-chloro-4-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 211.60 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 167416064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).