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

C6H9F2N3O — CID 54017787

IUPAC4-(2,2-difluoroethyl)-3-ethyl-1H-1,2,4-triazol-5-one
SMILESCCc1n[nH]c(=O)n1CC(F)F
InChIInChI=1S/C6H9F2N3O/c1-2-5-9-10-6(12)11(5)3-4(7)8/h4H,2-3H2,1H3,(H,10,12)
InChIKeyKWUIWQPSEBWIKV-UHFFFAOYSA-N
MW177.15 g/mol
LogP0.40
Rot. Bonds3

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

4-(2,2-difluoroethyl)-3-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 54017787) has the molecular formula C6H9F2N3O and a molecular weight of 177.15 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-3-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-3-ethyl-1H-1,2,4-triazol-5-one
PubChem CID54017787
Molecular FormulaC6H9F2N3O
Molecular Weight177.15 g/mol
Exact Mass177.07
IUPAC Name4-(2,2-difluoroethyl)-3-ethyl-1H-1,2,4-triazol-5-one
SMILESCCc1n[nH]c(=O)n1CC(F)F
InChIInChI=1S/C6H9F2N3O/c1-2-5-9-10-6(12)11(5)3-4(7)8/h4H,2-3H2,1H3,(H,10,12)
InChIKeyKWUIWQPSEBWIKV-UHFFFAOYSA-N
XLogP0.40
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.15
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(difluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one
CID 18315070
4,5-diethyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 104346
4-ethyl-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 12235074
4-ethyl-5-trifluoromethyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 11084494
4-cyclopropyl-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 67175077
4-cyclopropyl-3-(fluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 117848254
3-(difluoromethyl)-4-ethyl-1H-1,2,4-triazol-5-one
CID 141034589
4-(1-fluoroethyl)-3-methyl-1H-1,2,4-triazol-5-one
CID 142597330
2-Methyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 149258542
3-(fluoromethyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 154642103
3-(fluoromethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 157020661
5-(2,2-Difluoroethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 178164675

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-3-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2,2-difluoroethyl)-3-ethyl-1H-1,2,4-triazol-5-one (CID 54017787) is 4-(2,2-difluoroethyl)-3-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2,2-difluoroethyl)-3-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2,2-difluoroethyl)-3-ethyl-1H-1,2,4-triazol-5-one is CCc1n[nH]c(=O)n1CC(F)F.
What is the InChIKey of 4-(2,2-difluoroethyl)-3-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is KWUIWQPSEBWIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2N3O/c1-2-5-9-10-6(12)11(5)3-4(7)8/h4H,2-3H2,1H3,(H,10,12).
What are the key properties of 4-(2,2-difluoroethyl)-3-ethyl-1H-1,2,4-triazol-5-one?
4-(2,2-difluoroethyl)-3-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 177.15 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethyl)-3-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 54017787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).