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

C19H22N4 — CID 2331284

IUPAC3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1ccccc1
InChIInChI=1S/C19H22N4/c1-14-13-17(15(2)23(14)16-9-5-3-6-10-16)19-21-20-18-11-7-4-8-12-22(18)19/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3
InChIKeySGHSEHOWYLRAPR-UHFFFAOYSA-N
MW306.41 g/mol
LogP4.08
Rot. Bonds2

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

3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 2331284) has the molecular formula C19H22N4 and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID2331284
Molecular FormulaC19H22N4
Molecular Weight306.41 g/mol
Exact Mass306.18
IUPAC Name3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1ccccc1
InChIInChI=1S/C19H22N4/c1-14-13-17(15(2)23(14)16-9-5-3-6-10-16)19-21-20-18-11-7-4-8-12-22(18)19/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3
InChIKeySGHSEHOWYLRAPR-UHFFFAOYSA-N
XLogP4.08
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-phenylpyrrol-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-phenylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 2331284) is 3-(2,5-dimethyl-1-phenylpyrrol-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-phenylpyrrol-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-phenylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is Cc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1ccccc1.
What is the InChIKey of 3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is SGHSEHOWYLRAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4/c1-14-13-17(15(2)23(14)16-9-5-3-6-10-16)19-21-20-18-11-7-4-8-12-22(18)19/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3.
What are the key properties of 3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 306.41 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 2331284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).