3-[[3-(trifluoromethyl)phenoxy]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C15H16F3N3O — CID 2414968

IUPAC3-[[3-(trifluoromethyl)phenoxy]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESFC(F)(F)c1cccc(OCc2nnc3n2CCCCC3)c1
InChIInChI=1S/C15H16F3N3O/c16-15(17,18)11-5-4-6-12(9-11)22-10-14-20-19-13-7-2-1-3-8-21(13)14/h4-6,9H,1-3,7-8,10H2
InChIKeyZSZNEHSDSNIWED-UHFFFAOYSA-N
MW311.31 g/mol
LogP3.60
Rot. Bonds3

About 3-[[3-(trifluoromethyl)phenoxy]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-[[3-(trifluoromethyl)phenoxy]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 2414968) has the molecular formula C15H16F3N3O and a molecular weight of 311.31 g/mol. Its IUPAC name is 3-[[3-(trifluoromethyl)phenoxy]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[[3-(trifluoromethyl)phenoxy]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID2414968
Molecular FormulaC15H16F3N3O
Molecular Weight311.31 g/mol
Exact Mass311.12
IUPAC Name3-[[3-(trifluoromethyl)phenoxy]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESFC(F)(F)c1cccc(OCc2nnc3n2CCCCC3)c1
InChIInChI=1S/C15H16F3N3O/c16-15(17,18)11-5-4-6-12(9-11)22-10-14-20-19-13-7-2-1-3-8-21(13)14/h4-6,9H,1-3,7-8,10H2
InChIKeyZSZNEHSDSNIWED-UHFFFAOYSA-N
XLogP3.60
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(trifluoromethyl)phenoxy]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[[3-(trifluoromethyl)phenoxy]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 2414968) is 3-[[3-(trifluoromethyl)phenoxy]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[[3-(trifluoromethyl)phenoxy]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[[3-(trifluoromethyl)phenoxy]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is FC(F)(F)c1cccc(OCc2nnc3n2CCCCC3)c1.
What is the InChIKey of 3-[[3-(trifluoromethyl)phenoxy]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is ZSZNEHSDSNIWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O/c16-15(17,18)11-5-4-6-12(9-11)22-10-14-20-19-13-7-2-1-3-8-21(13)14/h4-6,9H,1-3,7-8,10H2.
What are the key properties of 3-[[3-(trifluoromethyl)phenoxy]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[[3-(trifluoromethyl)phenoxy]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 311.31 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(trifluoromethyl)phenoxy]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 2414968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).