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

C13H14ClN3 — CID 1478277

IUPAC3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESClc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C13H14ClN3/c14-11-7-5-10(6-8-11)13-16-15-12-4-2-1-3-9-17(12)13/h5-8H,1-4,9H2
InChIKeyPHGMTQJBXXFRJO-UHFFFAOYSA-N
MW247.73 g/mol
LogP3.32
Rot. Bonds1

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

3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 1478277) has the molecular formula C13H14ClN3 and a molecular weight of 247.73 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID1478277
Molecular FormulaC13H14ClN3
Molecular Weight247.73 g/mol
Exact Mass247.09
IUPAC Name3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESClc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C13H14ClN3/c14-11-7-5-10(6-8-11)13-16-15-12-4-2-1-3-9-17(12)13/h5-8H,1-4,9H2
InChIKeyPHGMTQJBXXFRJO-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-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 1478277) is 3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is Clc1ccc(-c2nnc3n2CCCCC3)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is PHGMTQJBXXFRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3/c14-11-7-5-10(6-8-11)13-16-15-12-4-2-1-3-9-17(12)13/h5-8H,1-4,9H2.
What are the key properties of 3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-(4-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-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 1478277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).