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

C15H19N3O2 — CID 2317308

IUPAC3-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCOc1ccc(-c2nnc3n2CCCCC3)cc1OC
InChIInChI=1S/C15H19N3O2/c1-19-12-8-7-11(10-13(12)20-2)15-17-16-14-6-4-3-5-9-18(14)15/h7-8,10H,3-6,9H2,1-2H3
InChIKeyROGDENFRQGDOCR-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.69
Rot. Bonds3

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

3-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 2317308) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID2317308
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name3-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCOc1ccc(-c2nnc3n2CCCCC3)cc1OC
InChIInChI=1S/C15H19N3O2/c1-19-12-8-7-11(10-13(12)20-2)15-17-16-14-6-4-3-5-9-18(14)15/h7-8,10H,3-6,9H2,1-2H3
InChIKeyROGDENFRQGDOCR-UHFFFAOYSA-N
XLogP2.69
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 2317308) is 3-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is COc1ccc(-c2nnc3n2CCCCC3)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is ROGDENFRQGDOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-19-12-8-7-11(10-13(12)20-2)15-17-16-14-6-4-3-5-9-18(14)15/h7-8,10H,3-6,9H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 273.34 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 2317308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).