2,2,2-trifluoro-N-[[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]methyl]acetamide

C12H11F3N4O2 — CID 127266659

IUPAC2,2,2-trifluoro-N-[[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]methyl]acetamide
SMILESO=C(NCc1cn(-c2ccccc2CO)nn1)C(F)(F)F
InChIInChI=1S/C12H11F3N4O2/c13-12(14,15)11(21)16-5-9-6-19(18-17-9)10-4-2-1-3-8(10)7-20/h1-4,6,20H,5,7H2,(H,16,21)
InChIKeyHKKOLVTVVHWIFW-UHFFFAOYSA-N
MW300.24 g/mol
LogP0.94
Rot. Bonds4

About 2,2,2-trifluoro-N-[[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]methyl]acetamide

2,2,2-trifluoro-N-[[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]methyl]acetamide (PubChem CID 127266659) has the molecular formula C12H11F3N4O2 and a molecular weight of 300.24 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]methyl]acetamide
PubChem CID127266659
Molecular FormulaC12H11F3N4O2
Molecular Weight300.24 g/mol
Exact Mass300.08
IUPAC Name2,2,2-trifluoro-N-[[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]methyl]acetamide
SMILESO=C(NCc1cn(-c2ccccc2CO)nn1)C(F)(F)F
InChIInChI=1S/C12H11F3N4O2/c13-12(14,15)11(21)16-5-9-6-19(18-17-9)10-4-2-1-3-8(10)7-20/h1-4,6,20H,5,7H2,(H,16,21)
InChIKeyHKKOLVTVVHWIFW-UHFFFAOYSA-N
XLogP0.94
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]methyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]methyl]acetamide (CID 127266659) is 2,2,2-trifluoro-N-[[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]methyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]methyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]methyl]acetamide is O=C(NCc1cn(-c2ccccc2CO)nn1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]methyl]acetamide?
The InChIKey is HKKOLVTVVHWIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O2/c13-12(14,15)11(21)16-5-9-6-19(18-17-9)10-4-2-1-3-8(10)7-20/h1-4,6,20H,5,7H2,(H,16,21).
What are the key properties of 2,2,2-trifluoro-N-[[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]methyl]acetamide?
2,2,2-trifluoro-N-[[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]methyl]acetamide has a molecular weight of 300.24 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]methyl]acetamide is sourced from PubChem (CID 127266659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).