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

C13H17N3 — CID 66489678

IUPAC3-phenyl-3,5,6,7,8,9-hexahydro-2H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc(C2NN=C3CCCCCN32)cc1
InChIInChI=1S/C13H17N3/c1-3-7-11(8-4-1)13-15-14-12-9-5-2-6-10-16(12)13/h1,3-4,7-8,13,15H,2,5-6,9-10H2
InChIKeyZGDOBVDFAKRZRF-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.48
Rot. Bonds1

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

3-phenyl-3,5,6,7,8,9-hexahydro-2H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 66489678) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 3-phenyl-3,5,6,7,8,9-hexahydro-2H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-phenyl-3,5,6,7,8,9-hexahydro-2H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID66489678
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name3-phenyl-3,5,6,7,8,9-hexahydro-2H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc(C2NN=C3CCCCCN32)cc1
InChIInChI=1S/C13H17N3/c1-3-7-11(8-4-1)13-15-14-12-9-5-2-6-10-16(12)13/h1,3-4,7-8,13,15H,2,5-6,9-10H2
InChIKeyZGDOBVDFAKRZRF-UHFFFAOYSA-N
XLogP2.48
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3,5,6,7,8,9-hexahydro-2H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-phenyl-3,5,6,7,8,9-hexahydro-2H-[1,2,4]triazolo[4,3-a]azepine (CID 66489678) is 3-phenyl-3,5,6,7,8,9-hexahydro-2H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-phenyl-3,5,6,7,8,9-hexahydro-2H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-phenyl-3,5,6,7,8,9-hexahydro-2H-[1,2,4]triazolo[4,3-a]azepine is c1ccc(C2NN=C3CCCCCN32)cc1.
What is the InChIKey of 3-phenyl-3,5,6,7,8,9-hexahydro-2H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is ZGDOBVDFAKRZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-3-7-11(8-4-1)13-15-14-12-9-5-2-6-10-16(12)13/h1,3-4,7-8,13,15H,2,5-6,9-10H2.
What are the key properties of 3-phenyl-3,5,6,7,8,9-hexahydro-2H-[1,2,4]triazolo[4,3-a]azepine?
3-phenyl-3,5,6,7,8,9-hexahydro-2H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 215.30 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3,5,6,7,8,9-hexahydro-2H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 66489678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).