2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methyl-N-(2,2,2-trifluoroethyl)acetamide

C10H14F3N3O2S — CID 111825247

IUPAC2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCN(CC(F)(F)F)C(=O)CSc1ncc(CO)n1C
InChIInChI=1S/C10H14F3N3O2S/c1-15(6-10(11,12)13)8(18)5-19-9-14-3-7(4-17)16(9)2/h3,17H,4-6H2,1-2H3
InChIKeyKXYLOUFNEYGYFC-UHFFFAOYSA-N
MW297.30 g/mol
LogP1.03
Rot. Bonds5

About 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methyl-N-(2,2,2-trifluoroethyl)acetamide

2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 111825247) has the molecular formula C10H14F3N3O2S and a molecular weight of 297.30 g/mol. Its IUPAC name is 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID111825247
Molecular FormulaC10H14F3N3O2S
Molecular Weight297.30 g/mol
Exact Mass297.08
IUPAC Name2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCN(CC(F)(F)F)C(=O)CSc1ncc(CO)n1C
InChIInChI=1S/C10H14F3N3O2S/c1-15(6-10(11,12)13)8(18)5-19-9-14-3-7(4-17)16(9)2/h3,17H,4-6H2,1-2H3
InChIKeyKXYLOUFNEYGYFC-UHFFFAOYSA-N
XLogP1.03
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (CID 111825247) is 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is CN(CC(F)(F)F)C(=O)CSc1ncc(CO)n1C.
What is the InChIKey of 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is KXYLOUFNEYGYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2S/c1-15(6-10(11,12)13)8(18)5-19-9-14-3-7(4-17)16(9)2/h3,17H,4-6H2,1-2H3.
What are the key properties of 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 297.30 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 111825247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).