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

C18H21N5 — CID 71307872

IUPAC3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1ccccn1
InChIInChI=1S/C18H21N5/c1-13-12-15(14(2)23(13)16-8-5-6-10-19-16)18-21-20-17-9-4-3-7-11-22(17)18/h5-6,8,10,12H,3-4,7,9,11H2,1-2H3
InChIKeyBMKAFHMHQCRGOR-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.47
Rot. Bonds2

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

3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 71307872) has the molecular formula C18H21N5 and a molecular weight of 307.40 g/mol. Its IUPAC name is 3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID71307872
Molecular FormulaC18H21N5
Molecular Weight307.40 g/mol
Exact Mass307.18
IUPAC Name3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1ccccn1
InChIInChI=1S/C18H21N5/c1-13-12-15(14(2)23(13)16-8-5-6-10-19-16)18-21-20-17-9-4-3-7-11-22(17)18/h5-6,8,10,12H,3-4,7,9,11H2,1-2H3
InChIKeyBMKAFHMHQCRGOR-UHFFFAOYSA-N
XLogP3.47
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 71307872) is 3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is Cc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1ccccn1.
What is the InChIKey of 3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is BMKAFHMHQCRGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5/c1-13-12-15(14(2)23(13)16-8-5-6-10-19-16)18-21-20-17-9-4-3-7-11-22(17)18/h5-6,8,10,12H,3-4,7,9,11H2,1-2H3.
What are the key properties of 3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 307.40 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 71307872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).