3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine

C20H24N4 — CID 71307853

IUPAC3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESCc1cc(-c2nnc3n2CCCCCC3)c(C)n1-c1ccccc1
InChIInChI=1S/C20H24N4/c1-15-14-18(16(2)24(15)17-10-6-5-7-11-17)20-22-21-19-12-8-3-4-9-13-23(19)20/h5-7,10-11,14H,3-4,8-9,12-13H2,1-2H3
InChIKeyLYXNCAVSFQIORB-UHFFFAOYSA-N
MW320.44 g/mol
LogP4.47
Rot. Bonds2

About 3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine

3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (PubChem CID 71307853) has the molecular formula C20H24N4 and a molecular weight of 320.44 g/mol. Its IUPAC name is 3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.

Molecular Properties

Compound Name3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
PubChem CID71307853
Molecular FormulaC20H24N4
Molecular Weight320.44 g/mol
Exact Mass320.20
IUPAC Name3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESCc1cc(-c2nnc3n2CCCCCC3)c(C)n1-c1ccccc1
InChIInChI=1S/C20H24N4/c1-15-14-18(16(2)24(15)17-10-6-5-7-11-17)20-22-21-19-12-8-3-4-9-13-23(19)20/h5-7,10-11,14H,3-4,8-9,12-13H2,1-2H3
InChIKeyLYXNCAVSFQIORB-UHFFFAOYSA-N
XLogP4.47
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 54.47
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)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The IUPAC name of 3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (CID 71307853) is 3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.
What is the SMILES notation for 3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The canonical SMILES for 3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is Cc1cc(-c2nnc3n2CCCCCC3)c(C)n1-c1ccccc1.
What is the InChIKey of 3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The InChIKey is LYXNCAVSFQIORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4/c1-15-14-18(16(2)24(15)17-10-6-5-7-11-17)20-22-21-19-12-8-3-4-9-13-23(19)20/h5-7,10-11,14H,3-4,8-9,12-13H2,1-2H3.
What are the key properties of 3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine has a molecular weight of 320.44 g/mol, XLogP of 4.47, 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)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is sourced from PubChem (CID 71307853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).