1-[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone

C12H8F3N5O — CID 62580521

IUPAC1-[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(Cc2nc3ccccc3[nH]2)nn1)C(F)(F)F
InChIInChI=1S/C12H8F3N5O/c13-12(14,15)11(21)9-5-20(19-18-9)6-10-16-7-3-1-2-4-8(7)17-10/h1-5H,6H2,(H,16,17)
InChIKeyZOSRGRFLLUAXMQ-UHFFFAOYSA-N
MW295.22 g/mol
LogP1.95
Rot. Bonds3

About 1-[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone

1-[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 62580521) has the molecular formula C12H8F3N5O and a molecular weight of 295.22 g/mol. Its IUPAC name is 1-[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID62580521
Molecular FormulaC12H8F3N5O
Molecular Weight295.22 g/mol
Exact Mass295.07
IUPAC Name1-[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(Cc2nc3ccccc3[nH]2)nn1)C(F)(F)F
InChIInChI=1S/C12H8F3N5O/c13-12(14,15)11(21)9-5-20(19-18-9)6-10-16-7-3-1-2-4-8(7)17-10/h1-5H,6H2,(H,16,17)
InChIKeyZOSRGRFLLUAXMQ-UHFFFAOYSA-N
XLogP1.95
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]ethanol
CID 62400589
3-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]-1,1-dimethylurea
CID 154782280
2-[[4-(methoxymethyl)triazol-1-yl]methyl]-1H-benzimidazole
CID 139019671
2,2,2-trifluoro-1-[1-[(3-methyl-2-pyridinyl)methyl]triazol-4-yl]ethanone
CID 112651297
1-[1-(1-benzothiophen-3-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 63737966
2,2,2-trifluoro-1-[1-(2-fluoroethyl)triazol-4-yl]ethanone
CID 80694821
2,2,2-trifluoro-1-[1-(2-hydroxy-2-phenylethyl)triazol-4-yl]ethanone
CID 62581782
2,2,2-trifluoro-1-[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]ethanone
CID 64773563
5-amino-1-(1H-benzimidazol-2-ylmethyl)triazole-4-carboxamide
CID 129451130
1-(1H-benzimidazol-2-ylmethyl)imidazole-4-carboxylic acid
CID 71564696
N-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]cyclopropanamine
CID 66191856
1-[1-[(5-bromo-2-fluorophenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 62581065

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone (CID 62580521) is 1-[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone is O=C(c1cn(Cc2nc3ccccc3[nH]2)nn1)C(F)(F)F.
What is the InChIKey of 1-[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is ZOSRGRFLLUAXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N5O/c13-12(14,15)11(21)9-5-20(19-18-9)6-10-16-7-3-1-2-4-8(7)17-10/h1-5H,6H2,(H,16,17).
What are the key properties of 1-[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 295.22 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 62580521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).