3,6-diphenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C19H19N3 — CID 12764913

IUPAC3,6-diphenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc(-c2nnc3n2CC(c2ccccc2)CCC3)cc1
InChIInChI=1S/C19H19N3/c1-3-8-15(9-4-1)17-12-7-13-18-20-21-19(22(18)14-17)16-10-5-2-6-11-16/h1-6,8-11,17H,7,12-14H2
InChIKeyHPUGHYSJGJYGNU-UHFFFAOYSA-N
MW289.38 g/mol
LogP4.07
Rot. Bonds2

About 3,6-diphenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3,6-diphenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 12764913) has the molecular formula C19H19N3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3,6-diphenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3,6-diphenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID12764913
Molecular FormulaC19H19N3
Molecular Weight289.38 g/mol
Exact Mass289.16
IUPAC Name3,6-diphenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc(-c2nnc3n2CC(c2ccccc2)CCC3)cc1
InChIInChI=1S/C19H19N3/c1-3-8-15(9-4-1)17-12-7-13-18-20-21-19(22(18)14-17)16-10-5-2-6-11-16/h1-6,8-11,17H,7,12-14H2
InChIKeyHPUGHYSJGJYGNU-UHFFFAOYSA-N
XLogP4.07
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,6-diphenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine with MolForge

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Related Compounds

7-phenyl-3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 157015925
ethyl 3-hydroxy-6-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-2-carboxylate
CID 135604706
3-methyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 157015653
(3-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)methanamine
CID 83871112
1,1'-biphenyl;cyclohexylbenzene
CID 141106050
3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide
CID 110203793
6-phenyl-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 12764925
4-cyclobutyl-3,5-diphenyl-1,2,4-triazole
CID 10612456
3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 83965873
3-cyclohexyl-4,5-diphenyl-1,2,4-triazole
CID 58240241
cyclopentylbenzene;iron
CID 158512704
(4-phenylphenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 16613326

Frequently Asked Questions

What is the IUPAC name of 3,6-diphenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3,6-diphenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 12764913) is 3,6-diphenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3,6-diphenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3,6-diphenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is c1ccc(-c2nnc3n2CC(c2ccccc2)CCC3)cc1.
What is the InChIKey of 3,6-diphenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is HPUGHYSJGJYGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3/c1-3-8-15(9-4-1)17-12-7-13-18-20-21-19(22(18)14-17)16-10-5-2-6-11-16/h1-6,8-11,17H,7,12-14H2.
What are the key properties of 3,6-diphenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3,6-diphenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 289.38 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diphenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 12764913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).