1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazol-4-yl]-2,2,2-trifluoroethanone

C9H6F5N5O — CID 62581061

IUPAC1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(Cc2nccn2C(F)F)nn1)C(F)(F)F
InChIInChI=1S/C9H6F5N5O/c10-8(11)19-2-1-15-6(19)4-18-3-5(16-17-18)7(20)9(12,13)14/h1-3,8H,4H2
InChIKeyOHKUHGFYGZSJJT-UHFFFAOYSA-N
MW295.17 g/mol
LogP1.66
Rot. Bonds4

About 1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazol-4-yl]-2,2,2-trifluoroethanone

1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 62581061) has the molecular formula C9H6F5N5O and a molecular weight of 295.17 g/mol. Its IUPAC name is 1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID62581061
Molecular FormulaC9H6F5N5O
Molecular Weight295.17 g/mol
Exact Mass295.05
IUPAC Name1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(Cc2nccn2C(F)F)nn1)C(F)(F)F
InChIInChI=1S/C9H6F5N5O/c10-8(11)19-2-1-15-6(19)4-18-3-5(16-17-18)7(20)9(12,13)14/h1-3,8H,4H2
InChIKeyOHKUHGFYGZSJJT-UHFFFAOYSA-N
XLogP1.66
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazol-4-yl]-2,2,2-trifluoroethanone (CID 62581061) is 1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazol-4-yl]-2,2,2-trifluoroethanone is O=C(c1cn(Cc2nccn2C(F)F)nn1)C(F)(F)F.
What is the InChIKey of 1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is OHKUHGFYGZSJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F5N5O/c10-8(11)19-2-1-15-6(19)4-18-3-5(16-17-18)7(20)9(12,13)14/h1-3,8H,4H2.
What are the key properties of 1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 295.17 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 62581061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).