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

C13H14BrN3 — CID 11335309

IUPAC3-(2-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESBrc1ccccc1-c1nnc2n1CCCCC2
InChIInChI=1S/C13H14BrN3/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
InChIKeyFVPNQJQFMJMQBP-UHFFFAOYSA-N
MW292.18 g/mol
LogP3.43
Rot. Bonds1

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

3-(2-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 11335309) has the molecular formula C13H14BrN3 and a molecular weight of 292.18 g/mol. Its IUPAC name is 3-(2-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-(2-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID11335309
Molecular FormulaC13H14BrN3
Molecular Weight292.18 g/mol
Exact Mass291.04
IUPAC Name3-(2-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESBrc1ccccc1-c1nnc2n1CCCCC2
InChIInChI=1S/C13H14BrN3/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
InChIKeyFVPNQJQFMJMQBP-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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Related Compounds

3-(2-Bromophenyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 11717880
3-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 658120
3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 853732
3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 745476
3-(4-bromophenyl)-4-methyl-4H-1,2,4-triazole
CID 79014882
3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 829103
3-(2-bromophenyl)-4-methyl-4H-1,2,4-triazole
CID 26316547
3-(3-bromophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 680765
3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2323753
3-(4-Bromophenyl)-1-ethyl-5-phenyl-1,2,4-triazole
CID 155541483
3-(2-methylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 33701813
3-(4-bromophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 3307173

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-(2-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 11335309) is 3-(2-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-(2-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-(2-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is Brc1ccccc1-c1nnc2n1CCCCC2.
What is the InChIKey of 3-(2-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is FVPNQJQFMJMQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3/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-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-(2-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-(2-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 11335309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).