4-ethoxy-1-[4-(trifluoromethyl)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine

C20H24F3N3O — CID 162461672

IUPAC4-ethoxy-1-[4-(trifluoromethyl)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
SMILESCCOC1CCc2ccccc2-n2c(C3CCC(C(F)(F)F)CC3)nnc21
InChIInChI=1S/C20H24F3N3O/c1-2-27-17-12-9-13-5-3-4-6-16(13)26-18(24-25-19(17)26)14-7-10-15(11-8-14)20(21,22)23/h3-6,14-15,17H,2,7-12H2,1H3
InChIKeyXVCZCXRXFRULOR-UHFFFAOYSA-N
MW379.43 g/mol
LogP5.13
Rot. Bonds3

About 4-ethoxy-1-[4-(trifluoromethyl)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine

4-ethoxy-1-[4-(trifluoromethyl)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine (PubChem CID 162461672) has the molecular formula C20H24F3N3O and a molecular weight of 379.43 g/mol. Its IUPAC name is 4-ethoxy-1-[4-(trifluoromethyl)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine.

Molecular Properties

Compound Name4-ethoxy-1-[4-(trifluoromethyl)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
PubChem CID162461672
Molecular FormulaC20H24F3N3O
Molecular Weight379.43 g/mol
Exact Mass379.19
IUPAC Name4-ethoxy-1-[4-(trifluoromethyl)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
SMILESCCOC1CCc2ccccc2-n2c(C3CCC(C(F)(F)F)CC3)nnc21
InChIInChI=1S/C20H24F3N3O/c1-2-27-17-12-9-13-5-3-4-6-16(13)26-18(24-25-19(17)26)14-7-10-15(11-8-14)20(21,22)23/h3-6,14-15,17H,2,7-12H2,1H3
InChIKeyXVCZCXRXFRULOR-UHFFFAOYSA-N
XLogP5.13
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.43
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1-[4-(trifluoromethyl)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
The IUPAC name of 4-ethoxy-1-[4-(trifluoromethyl)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine (CID 162461672) is 4-ethoxy-1-[4-(trifluoromethyl)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine.
What is the SMILES notation for 4-ethoxy-1-[4-(trifluoromethyl)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
The canonical SMILES for 4-ethoxy-1-[4-(trifluoromethyl)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine is CCOC1CCc2ccccc2-n2c(C3CCC(C(F)(F)F)CC3)nnc21.
What is the InChIKey of 4-ethoxy-1-[4-(trifluoromethyl)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
The InChIKey is XVCZCXRXFRULOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O/c1-2-27-17-12-9-13-5-3-4-6-16(13)26-18(24-25-19(17)26)14-7-10-15(11-8-14)20(21,22)23/h3-6,14-15,17H,2,7-12H2,1H3.
What are the key properties of 4-ethoxy-1-[4-(trifluoromethyl)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
4-ethoxy-1-[4-(trifluoromethyl)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine has a molecular weight of 379.43 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1-[4-(trifluoromethyl)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine is sourced from PubChem (CID 162461672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).