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

C13H14BrN3 — CID 44725162

IUPAC2-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
SMILESBrc1ccc(-c2nc3n(n2)CCCCC3)cc1
InChIInChI=1S/C13H14BrN3/c14-11-7-5-10(6-8-11)13-15-12-4-2-1-3-9-17(12)16-13/h5-8H,1-4,9H2
InChIKeyMDKLKDFJHQAPIC-UHFFFAOYSA-N
MW292.18 g/mol
LogP3.43
Rot. Bonds1

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

2-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine (PubChem CID 44725162) has the molecular formula C13H14BrN3 and a molecular weight of 292.18 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine.

Molecular Properties

Compound Name2-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
PubChem CID44725162
Molecular FormulaC13H14BrN3
Molecular Weight292.18 g/mol
Exact Mass291.04
IUPAC Name2-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
SMILESBrc1ccc(-c2nc3n(n2)CCCCC3)cc1
InChIInChI=1S/C13H14BrN3/c14-11-7-5-10(6-8-11)13-15-12-4-2-1-3-9-17(12)16-13/h5-8H,1-4,9H2
InChIKeyMDKLKDFJHQAPIC-UHFFFAOYSA-N
XLogP3.43
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?
The IUPAC name of 2-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine (CID 44725162) is 2-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine.
What is the SMILES notation for 2-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?
The canonical SMILES for 2-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine is Brc1ccc(-c2nc3n(n2)CCCCC3)cc1.
What is the InChIKey of 2-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?
The InChIKey is MDKLKDFJHQAPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3/c14-11-7-5-10(6-8-11)13-15-12-4-2-1-3-9-17(12)16-13/h5-8H,1-4,9H2.
What are the key properties of 2-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?
2-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine has a molecular weight of 292.18 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine is sourced from PubChem (CID 44725162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).