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

C13H14ClN3 — CID 747958

IUPAC3-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESClc1ccccc1-c1nnc2n1CCCCC2
InChIInChI=1S/C13H14ClN3/c14-11-7-4-3-6-10(11)13-16-15-12-8-2-1-5-9-17(12)13/h3-4,6-7H,1-2,5,8-9H2
InChIKeyGKWMIVQJQWDXQZ-UHFFFAOYSA-N
MW247.73 g/mol
LogP3.32
Rot. Bonds1

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

3-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 747958) has the molecular formula C13H14ClN3 and a molecular weight of 247.73 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID747958
Molecular FormulaC13H14ClN3
Molecular Weight247.73 g/mol
Exact Mass247.09
IUPAC Name3-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESClc1ccccc1-c1nnc2n1CCCCC2
InChIInChI=1S/C13H14ClN3/c14-11-7-4-3-6-10(11)13-16-15-12-8-2-1-5-9-17(12)13/h3-4,6-7H,1-2,5,8-9H2
InChIKeyGKWMIVQJQWDXQZ-UHFFFAOYSA-N
XLogP3.32
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.73
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 747958) is 3-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is Clc1ccccc1-c1nnc2n1CCCCC2.
What is the InChIKey of 3-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is GKWMIVQJQWDXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3/c14-11-7-4-3-6-10(11)13-16-15-12-8-2-1-5-9-17(12)13/h3-4,6-7H,1-2,5,8-9H2.
What are the key properties of 3-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 247.73 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 747958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).