3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-6,7,8,9,10,11-hexahydro-5H-[1,2,4]triazolo[4,3-a]azonine

C21H26N4 — CID 71307844

IUPAC3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-6,7,8,9,10,11-hexahydro-5H-[1,2,4]triazolo[4,3-a]azonine
SMILESCc1cc(-c2nnc3n2CCCCCCC3)c(C)n1-c1ccccc1
InChIInChI=1S/C21H26N4/c1-16-15-19(17(2)25(16)18-11-7-6-8-12-18)21-23-22-20-13-9-4-3-5-10-14-24(20)21/h6-8,11-12,15H,3-5,9-10,13-14H2,1-2H3
InChIKeyQIXVBFXXNVSMEI-UHFFFAOYSA-N
MW334.47 g/mol
LogP4.86
Rot. Bonds2

About 3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-6,7,8,9,10,11-hexahydro-5H-[1,2,4]triazolo[4,3-a]azonine

3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-6,7,8,9,10,11-hexahydro-5H-[1,2,4]triazolo[4,3-a]azonine (PubChem CID 71307844) has the molecular formula C21H26N4 and a molecular weight of 334.47 g/mol. Its IUPAC name is 3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-6,7,8,9,10,11-hexahydro-5H-[1,2,4]triazolo[4,3-a]azonine.

Molecular Properties

Compound Name3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-6,7,8,9,10,11-hexahydro-5H-[1,2,4]triazolo[4,3-a]azonine
PubChem CID71307844
Molecular FormulaC21H26N4
Molecular Weight334.47 g/mol
Exact Mass334.22
IUPAC Name3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-6,7,8,9,10,11-hexahydro-5H-[1,2,4]triazolo[4,3-a]azonine
SMILESCc1cc(-c2nnc3n2CCCCCCC3)c(C)n1-c1ccccc1
InChIInChI=1S/C21H26N4/c1-16-15-19(17(2)25(16)18-11-7-6-8-12-18)21-23-22-20-13-9-4-3-5-10-14-24(20)21/h6-8,11-12,15H,3-5,9-10,13-14H2,1-2H3
InChIKeyQIXVBFXXNVSMEI-UHFFFAOYSA-N
XLogP4.86
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 54.86
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)-6,7,8,9,10,11-hexahydro-5H-[1,2,4]triazolo[4,3-a]azonine?
The IUPAC name of 3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-6,7,8,9,10,11-hexahydro-5H-[1,2,4]triazolo[4,3-a]azonine (CID 71307844) is 3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-6,7,8,9,10,11-hexahydro-5H-[1,2,4]triazolo[4,3-a]azonine.
What is the SMILES notation for 3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-6,7,8,9,10,11-hexahydro-5H-[1,2,4]triazolo[4,3-a]azonine?
The canonical SMILES for 3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-6,7,8,9,10,11-hexahydro-5H-[1,2,4]triazolo[4,3-a]azonine is Cc1cc(-c2nnc3n2CCCCCCC3)c(C)n1-c1ccccc1.
What is the InChIKey of 3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-6,7,8,9,10,11-hexahydro-5H-[1,2,4]triazolo[4,3-a]azonine?
The InChIKey is QIXVBFXXNVSMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4/c1-16-15-19(17(2)25(16)18-11-7-6-8-12-18)21-23-22-20-13-9-4-3-5-10-14-24(20)21/h6-8,11-12,15H,3-5,9-10,13-14H2,1-2H3.
What are the key properties of 3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-6,7,8,9,10,11-hexahydro-5H-[1,2,4]triazolo[4,3-a]azonine?
3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-6,7,8,9,10,11-hexahydro-5H-[1,2,4]triazolo[4,3-a]azonine has a molecular weight of 334.47 g/mol, XLogP of 4.86, 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)-6,7,8,9,10,11-hexahydro-5H-[1,2,4]triazolo[4,3-a]azonine is sourced from PubChem (CID 71307844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).