2,2-difluoro-1-(2-methyltriazol-4-yl)ethanone

C5H5F2N3O — CID 130602503

IUPAC2,2-difluoro-1-(2-methyltriazol-4-yl)ethanone
SMILESCn1ncc(C(=O)C(F)F)n1
InChIInChI=1S/C5H5F2N3O/c1-10-8-2-3(9-10)4(11)5(6)7/h2,5H,1H3
InChIKeyZBTOKMFHOLRJIX-UHFFFAOYSA-N
MW161.11 g/mol
LogP0.26
Rot. Bonds2

About 2,2-difluoro-1-(2-methyltriazol-4-yl)ethanone

2,2-difluoro-1-(2-methyltriazol-4-yl)ethanone (PubChem CID 130602503) has the molecular formula C5H5F2N3O and a molecular weight of 161.11 g/mol. Its IUPAC name is 2,2-difluoro-1-(2-methyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name2,2-difluoro-1-(2-methyltriazol-4-yl)ethanone
PubChem CID130602503
Molecular FormulaC5H5F2N3O
Molecular Weight161.11 g/mol
Exact Mass161.04
IUPAC Name2,2-difluoro-1-(2-methyltriazol-4-yl)ethanone
SMILESCn1ncc(C(=O)C(F)F)n1
InChIInChI=1S/C5H5F2N3O/c1-10-8-2-3(9-10)4(11)5(6)7/h2,5H,1H3
InChIKeyZBTOKMFHOLRJIX-UHFFFAOYSA-N
XLogP0.26
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.11
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1H-1,2,3-Triazol-4-yl)ethanone
CID 6419108
1-(2-methyl-2H-1,2,3-triazol-4-yl)ethan-1-one
CID 90915337
1-(1-Hydroxytriazol-4-yl)ethanone
CID 5276267
2-chloro-1-(2-methyl-2H-1,2,3-triazol-4-yl)ethan-1-one
CID 112756598
2-chloro-1-(2-ethyl-2H-1,2,3-triazol-4-yl)ethan-1-one
CID 121552354
2-Fluoro-1-(1-methyl-1H-1,2,3-triazol-5-yl)ethan-1-one
CID 137963961
1-(2H-Triazol-4-yl)ethanone;2,2,2-trifluoroacetic acid
CID 145915633
Ethanone, 2,2,2-trifluoro-1-(1H-1,2,3-triazol-5-yl)-
CID 62580719
1-(1-Hydroxy-1H-1,2,3-triazol-5-yl)ethanone
CID 10772986
Triazolyl vinyl ketone
CID 53799708
1-[2-[(2,2,3,3-Tetrafluorocyclobutyl)methyl]triazol-4-yl]ethanone
CID 168387870
1-[2-[(2,2-Difluorocyclobutyl)methyl]triazol-4-yl]ethanone
CID 168395519

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-(2-methyltriazol-4-yl)ethanone?
The IUPAC name of 2,2-difluoro-1-(2-methyltriazol-4-yl)ethanone (CID 130602503) is 2,2-difluoro-1-(2-methyltriazol-4-yl)ethanone.
What is the SMILES notation for 2,2-difluoro-1-(2-methyltriazol-4-yl)ethanone?
The canonical SMILES for 2,2-difluoro-1-(2-methyltriazol-4-yl)ethanone is Cn1ncc(C(=O)C(F)F)n1.
What is the InChIKey of 2,2-difluoro-1-(2-methyltriazol-4-yl)ethanone?
The InChIKey is ZBTOKMFHOLRJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F2N3O/c1-10-8-2-3(9-10)4(11)5(6)7/h2,5H,1H3.
What are the key properties of 2,2-difluoro-1-(2-methyltriazol-4-yl)ethanone?
2,2-difluoro-1-(2-methyltriazol-4-yl)ethanone has a molecular weight of 161.11 g/mol, XLogP of 0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-(2-methyltriazol-4-yl)ethanone is sourced from PubChem (CID 130602503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).