2,2,2-trifluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide

C11H15F3N4O — CID 60707584

IUPAC2,2,2-trifluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
SMILESCC(NC(=O)C(F)(F)F)c1nnc2n1CCCCC2
InChIInChI=1S/C11H15F3N4O/c1-7(15-10(19)11(12,13)14)9-17-16-8-5-3-2-4-6-18(8)9/h7H,2-6H2,1H3,(H,15,19)
InChIKeyOXXIOTMRPDXIOW-UHFFFAOYSA-N
MW276.26 g/mol
LogP1.74
Rot. Bonds2

About 2,2,2-trifluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide

2,2,2-trifluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide (PubChem CID 60707584) has the molecular formula C11H15F3N4O and a molecular weight of 276.26 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
PubChem CID60707584
Molecular FormulaC11H15F3N4O
Molecular Weight276.26 g/mol
Exact Mass276.12
IUPAC Name2,2,2-trifluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
SMILESCC(NC(=O)C(F)(F)F)c1nnc2n1CCCCC2
InChIInChI=1S/C11H15F3N4O/c1-7(15-10(19)11(12,13)14)9-17-16-8-5-3-2-4-6-18(8)9/h7H,2-6H2,1H3,(H,15,19)
InChIKeyOXXIOTMRPDXIOW-UHFFFAOYSA-N
XLogP1.74
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide (CID 60707584) is 2,2,2-trifluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide is CC(NC(=O)C(F)(F)F)c1nnc2n1CCCCC2.
What is the InChIKey of 2,2,2-trifluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide?
The InChIKey is OXXIOTMRPDXIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O/c1-7(15-10(19)11(12,13)14)9-17-16-8-5-3-2-4-6-18(8)9/h7H,2-6H2,1H3,(H,15,19).
What are the key properties of 2,2,2-trifluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide?
2,2,2-trifluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide has a molecular weight of 276.26 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide is sourced from PubChem (CID 60707584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).