2-(2,2-difluoroethyl)-4,5-dimethyl-1,2,4-triazol-3-one

C6H9F2N3O — CID 126953680

IUPAC2-(2,2-difluoroethyl)-4,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1nn(CC(F)F)c(=O)n1C
InChIInChI=1S/C6H9F2N3O/c1-4-9-11(3-5(7)8)6(12)10(4)2/h5H,3H2,1-2H3
InChIKeyFOXJARJWTULRJF-UHFFFAOYSA-N
MW177.15 g/mol
LogP0.16
Rot. Bonds2

About 2-(2,2-difluoroethyl)-4,5-dimethyl-1,2,4-triazol-3-one

2-(2,2-difluoroethyl)-4,5-dimethyl-1,2,4-triazol-3-one (PubChem CID 126953680) has the molecular formula C6H9F2N3O and a molecular weight of 177.15 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-4,5-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-4,5-dimethyl-1,2,4-triazol-3-one
PubChem CID126953680
Molecular FormulaC6H9F2N3O
Molecular Weight177.15 g/mol
Exact Mass177.07
IUPAC Name2-(2,2-difluoroethyl)-4,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1nn(CC(F)F)c(=O)n1C
InChIInChI=1S/C6H9F2N3O/c1-4-9-11(3-5(7)8)6(12)10(4)2/h5H,3H2,1-2H3
InChIKeyFOXJARJWTULRJF-UHFFFAOYSA-N
XLogP0.16
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.15
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3H-1,2,4-Triazol-3-one, 2,4-dihydro-2,4,5-trimethyl-
CID 143499
4-(Difluoromethyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 20713552
2-Ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 20731851
2-Methyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 20798644
2-Methyl-4-(propan-2-ylideneamino)-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 20798646
1,4-dimethyl-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 22091014
4-Ethyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 22091020
5-(Difluoromethyl)-2,4-dimethyl-1,2,4-triazol-3-one
CID 22091024
5-(Difluoromethyl)-4-ethyl-2-methyl-1,2,4-triazol-3-one
CID 22091026
2,5-Dimethyl-4-(difluoromethyl)-3H-1,2,4-triazole-3-one
CID 22950811
4-(Dimethylamino)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 59945481
4-Amino-5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one
CID 59945483

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-4,5-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(2,2-difluoroethyl)-4,5-dimethyl-1,2,4-triazol-3-one (CID 126953680) is 2-(2,2-difluoroethyl)-4,5-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(2,2-difluoroethyl)-4,5-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(2,2-difluoroethyl)-4,5-dimethyl-1,2,4-triazol-3-one is Cc1nn(CC(F)F)c(=O)n1C.
What is the InChIKey of 2-(2,2-difluoroethyl)-4,5-dimethyl-1,2,4-triazol-3-one?
The InChIKey is FOXJARJWTULRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2N3O/c1-4-9-11(3-5(7)8)6(12)10(4)2/h5H,3H2,1-2H3.
What are the key properties of 2-(2,2-difluoroethyl)-4,5-dimethyl-1,2,4-triazol-3-one?
2-(2,2-difluoroethyl)-4,5-dimethyl-1,2,4-triazol-3-one has a molecular weight of 177.15 g/mol, XLogP of 0.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-4,5-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 126953680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).