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

C14H17N3 — CID 657668

IUPAC3-benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc(Cc2nnc3n2CCCCC3)cc1
InChIInChI=1S/C14H17N3/c1-3-7-12(8-4-1)11-14-16-15-13-9-5-2-6-10-17(13)14/h1,3-4,7-8H,2,5-6,9-11H2
InChIKeyDGKKYIGBOVQCRT-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.60
Rot. Bonds2

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

3-benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 657668) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 3-benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID657668
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name3-benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc(Cc2nnc3n2CCCCC3)cc1
InChIInChI=1S/C14H17N3/c1-3-7-12(8-4-1)11-14-16-15-13-9-5-2-6-10-17(13)14/h1,3-4,7-8H,2,5-6,9-11H2
InChIKeyDGKKYIGBOVQCRT-UHFFFAOYSA-N
XLogP2.60
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)phenyl]benzamide
CID 122138898
3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 136559880
3-benzyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 162636365
3-(2-phenoxyethyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 154780886
3-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-ol
CID 117151561
3-(1H-indol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 138378454
3-(thiophen-3-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 166318370
N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]-2-phenylacetamide
CID 46524812
3-(chloromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 66489687
(1S)-2-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 167802845
1,1-difluoro-4-phenyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butan-2-amine
CID 75449530
N-phenyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-1-carboximidamide
CID 119119590

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 657668) is 3-benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is c1ccc(Cc2nnc3n2CCCCC3)cc1.
What is the InChIKey of 3-benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is DGKKYIGBOVQCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c1-3-7-12(8-4-1)11-14-16-15-13-9-5-2-6-10-17(13)14/h1,3-4,7-8H,2,5-6,9-11H2.
What are the key properties of 3-benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 227.31 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 657668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).