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

C13H19F3N4O2 — CID 71895506

IUPACN-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESCC(NC(=O)COCC(F)(F)F)c1nnc2n1CCCCC2
InChIInChI=1S/C13H19F3N4O2/c1-9(17-11(21)7-22-8-13(14,15)16)12-19-18-10-5-3-2-4-6-20(10)12/h9H,2-8H2,1H3,(H,17,21)
InChIKeySCFRAIDYFAIJMT-UHFFFAOYSA-N
MW320.32 g/mol
LogP1.76
Rot. Bonds5

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

N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide (PubChem CID 71895506) has the molecular formula C13H19F3N4O2 and a molecular weight of 320.32 g/mol. Its IUPAC name is N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide.

Molecular Properties

Compound NameN-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide
PubChem CID71895506
Molecular FormulaC13H19F3N4O2
Molecular Weight320.32 g/mol
Exact Mass320.15
IUPAC NameN-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESCC(NC(=O)COCC(F)(F)F)c1nnc2n1CCCCC2
InChIInChI=1S/C13H19F3N4O2/c1-9(17-11(21)7-22-8-13(14,15)16)12-19-18-10-5-3-2-4-6-20(10)12/h9H,2-8H2,1H3,(H,17,21)
InChIKeySCFRAIDYFAIJMT-UHFFFAOYSA-N
XLogP1.76
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The IUPAC name of N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide (CID 71895506) is N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide.
What is the SMILES notation for N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The canonical SMILES for N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide is CC(NC(=O)COCC(F)(F)F)c1nnc2n1CCCCC2.
What is the InChIKey of N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The InChIKey is SCFRAIDYFAIJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O2/c1-9(17-11(21)7-22-8-13(14,15)16)12-19-18-10-5-3-2-4-6-20(10)12/h9H,2-8H2,1H3,(H,17,21).
What are the key properties of N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide?
N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide has a molecular weight of 320.32 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide is sourced from PubChem (CID 71895506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).