1-(2-ethyl-1,2,4-triazol-3-yl)-2,2-difluoroethanone

C6H7F2N3O — CID 130529584

IUPAC1-(2-ethyl-1,2,4-triazol-3-yl)-2,2-difluoroethanone
SMILESCCn1ncnc1C(=O)C(F)F
InChIInChI=1S/C6H7F2N3O/c1-2-11-6(9-3-10-11)4(12)5(7)8/h3,5H,2H2,1H3
InChIKeyBTECYVPFMWCBMV-UHFFFAOYSA-N
MW175.14 g/mol
LogP0.75
Rot. Bonds3

About 1-(2-ethyl-1,2,4-triazol-3-yl)-2,2-difluoroethanone

1-(2-ethyl-1,2,4-triazol-3-yl)-2,2-difluoroethanone (PubChem CID 130529584) has the molecular formula C6H7F2N3O and a molecular weight of 175.14 g/mol. Its IUPAC name is 1-(2-ethyl-1,2,4-triazol-3-yl)-2,2-difluoroethanone.

Molecular Properties

Compound Name1-(2-ethyl-1,2,4-triazol-3-yl)-2,2-difluoroethanone
PubChem CID130529584
Molecular FormulaC6H7F2N3O
Molecular Weight175.14 g/mol
Exact Mass175.06
IUPAC Name1-(2-ethyl-1,2,4-triazol-3-yl)-2,2-difluoroethanone
SMILESCCn1ncnc1C(=O)C(F)F
InChIInChI=1S/C6H7F2N3O/c1-2-11-6(9-3-10-11)4(12)5(7)8/h3,5H,2H2,1H3
InChIKeyBTECYVPFMWCBMV-UHFFFAOYSA-N
XLogP0.75
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.14
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-ethyl-1,2,4-triazol-3-yl)-2-methylpropan-1-one
CID 130529478
1-(2-ethyl-1,2,4-triazol-3-yl)heptan-1-one
CID 165348695
1-(2-ethyl-1,2,4-triazol-3-yl)-3-hydroxybutan-2-one
CID 103451467
1-ethyl-5-methyliodanuidyl-1,2,4-triazole
CID 178160647
(2-ethyl-1,2,4-triazol-3-yl)methanol
CID 11412385
1,1-difluoro-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
CID 112574058
1-(2-ethyl-1,2,4-triazol-3-yl)-3-propylhexan-2-one
CID 115779150
(2-ethyl-1,2,4-triazol-3-yl)-methylazanium acetate
CID 68531234
2,2-difluoro-1-(1-propylimidazol-2-yl)ethanone
CID 112574278
(2-ethyl-1,2,4-triazol-3-yl)-(2-methylpyrrolidin-2-yl)methanone
CID 130530173
2-(2-ethyl-1,2,4-triazol-3-yl)propan-2-ol
CID 115012064
1-[4-(difluoromethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanol
CID 115524867

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-1,2,4-triazol-3-yl)-2,2-difluoroethanone?
The IUPAC name of 1-(2-ethyl-1,2,4-triazol-3-yl)-2,2-difluoroethanone (CID 130529584) is 1-(2-ethyl-1,2,4-triazol-3-yl)-2,2-difluoroethanone.
What is the SMILES notation for 1-(2-ethyl-1,2,4-triazol-3-yl)-2,2-difluoroethanone?
The canonical SMILES for 1-(2-ethyl-1,2,4-triazol-3-yl)-2,2-difluoroethanone is CCn1ncnc1C(=O)C(F)F.
What is the InChIKey of 1-(2-ethyl-1,2,4-triazol-3-yl)-2,2-difluoroethanone?
The InChIKey is BTECYVPFMWCBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F2N3O/c1-2-11-6(9-3-10-11)4(12)5(7)8/h3,5H,2H2,1H3.
What are the key properties of 1-(2-ethyl-1,2,4-triazol-3-yl)-2,2-difluoroethanone?
1-(2-ethyl-1,2,4-triazol-3-yl)-2,2-difluoroethanone has a molecular weight of 175.14 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-1,2,4-triazol-3-yl)-2,2-difluoroethanone is sourced from PubChem (CID 130529584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).