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

C13H14BrN3 — CID 658120

IUPAC3-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESBrc1cccc(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C13H14BrN3/c14-11-6-4-5-10(9-11)13-16-15-12-7-2-1-3-8-17(12)13/h4-6,9H,1-3,7-8H2
InChIKeyNZYZRDCUROHPJS-UHFFFAOYSA-N
MW292.18 g/mol
LogP3.43
Rot. Bonds1

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

3-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 658120) has the molecular formula C13H14BrN3 and a molecular weight of 292.18 g/mol. Its IUPAC name is 3-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID658120
Molecular FormulaC13H14BrN3
Molecular Weight292.18 g/mol
Exact Mass291.04
IUPAC Name3-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESBrc1cccc(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C13H14BrN3/c14-11-6-4-5-10(9-11)13-16-15-12-7-2-1-3-8-17(12)13/h4-6,9H,1-3,7-8H2
InChIKeyNZYZRDCUROHPJS-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 3-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 658120) is 3-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is Brc1cccc(-c2nnc3n2CCCCC3)c1.
What is the InChIKey of 3-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is NZYZRDCUROHPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3/c14-11-6-4-5-10(9-11)13-16-15-12-7-2-1-3-8-17(12)13/h4-6,9H,1-3,7-8H2.
What are the key properties of 3-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-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 3-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 658120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).