2,2,2-trifluoro-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethanone

C9H7F3N4OS — CID 55092155

IUPAC2,2,2-trifluoro-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethanone
SMILESCc1nc(Cn2cc(C(=O)C(F)(F)F)nn2)cs1
InChIInChI=1S/C9H7F3N4OS/c1-5-13-6(4-18-5)2-16-3-7(14-15-16)8(17)9(10,11)12/h3-4H,2H2,1H3
InChIKeyZFFQZGFCUMJHOQ-UHFFFAOYSA-N
MW276.24 g/mol
LogP1.84
Rot. Bonds3

About 2,2,2-trifluoro-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethanone

2,2,2-trifluoro-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethanone (PubChem CID 55092155) has the molecular formula C9H7F3N4OS and a molecular weight of 276.24 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethanone
PubChem CID55092155
Molecular FormulaC9H7F3N4OS
Molecular Weight276.24 g/mol
Exact Mass276.03
IUPAC Name2,2,2-trifluoro-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethanone
SMILESCc1nc(Cn2cc(C(=O)C(F)(F)F)nn2)cs1
InChIInChI=1S/C9H7F3N4OS/c1-5-13-6(4-18-5)2-16-3-7(14-15-16)8(17)9(10,11)12/h3-4H,2H2,1H3
InChIKeyZFFQZGFCUMJHOQ-UHFFFAOYSA-N
XLogP1.84
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethanone
CID 130566930
2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]acetic acid
CID 107461617
2,2,2-trifluoro-1-[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]ethanone
CID 64773563
2-methyl-4-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]-1,3-thiazole
CID 166248045
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-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethanamine
CID 116642059
2,2,2-trifluoro-1-[1-(2-fluoroethyl)triazol-4-yl]ethanone
CID 80694821
2,2,2-trifluoro-1-[1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]triazol-4-yl]ethanone
CID 62582335
2,2,2-trifluoro-1-[1-(3,3,3-trifluoropropyl)triazol-4-yl]ethanone
CID 64566160
1-[1-(2-ethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 82930284
2,2,2-trifluoro-1-[1-(2-propan-2-yloxyethyl)triazol-4-yl]ethanone
CID 62579797

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethanone (CID 55092155) is 2,2,2-trifluoro-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethanone is Cc1nc(Cn2cc(C(=O)C(F)(F)F)nn2)cs1.
What is the InChIKey of 2,2,2-trifluoro-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethanone?
The InChIKey is ZFFQZGFCUMJHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4OS/c1-5-13-6(4-18-5)2-16-3-7(14-15-16)8(17)9(10,11)12/h3-4H,2H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethanone?
2,2,2-trifluoro-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethanone has a molecular weight of 276.24 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethanone is sourced from PubChem (CID 55092155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).