3-phenylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclohexane]

C21H21N3 — CID 711928

IUPAC3-phenylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclohexane]
SMILESc1ccc(-c2nnc3n2C2(CCCCC2)Cc2ccccc2-3)cc1
InChIInChI=1S/C21H21N3/c1-3-9-16(10-4-1)19-22-23-20-18-12-6-5-11-17(18)15-21(24(19)20)13-7-2-8-14-21/h1,3-6,9-12H,2,7-8,13-15H2
InChIKeyZBUPRDZNUGFSOZ-UHFFFAOYSA-N
MW315.42 g/mol
LogP4.83
Rot. Bonds1

About 3-phenylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclohexane]

3-phenylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclohexane] (PubChem CID 711928) has the molecular formula C21H21N3 and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-phenylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclohexane].

Molecular Properties

Compound Name3-phenylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclohexane]
PubChem CID711928
Molecular FormulaC21H21N3
Molecular Weight315.42 g/mol
Exact Mass315.17
IUPAC Name3-phenylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclohexane]
SMILESc1ccc(-c2nnc3n2C2(CCCCC2)Cc2ccccc2-3)cc1
InChIInChI=1S/C21H21N3/c1-3-9-16(10-4-1)19-22-23-20-18-12-6-5-11-17(18)15-21(24(19)20)13-7-2-8-14-21/h1,3-6,9-12H,2,7-8,13-15H2
InChIKeyZBUPRDZNUGFSOZ-UHFFFAOYSA-N
XLogP4.83
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-phenylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclohexane] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-phenylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclohexane]?
The IUPAC name of 3-phenylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclohexane] (CID 711928) is 3-phenylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclohexane].
What is the SMILES notation for 3-phenylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclohexane]?
The canonical SMILES for 3-phenylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclohexane] is c1ccc(-c2nnc3n2C2(CCCCC2)Cc2ccccc2-3)cc1.
What is the InChIKey of 3-phenylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclohexane]?
The InChIKey is ZBUPRDZNUGFSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3/c1-3-9-16(10-4-1)19-22-23-20-18-12-6-5-11-17(18)15-21(24(19)20)13-7-2-8-14-21/h1,3-6,9-12H,2,7-8,13-15H2.
What are the key properties of 3-phenylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclohexane]?
3-phenylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclohexane] has a molecular weight of 315.42 g/mol, XLogP of 4.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclohexane] is sourced from PubChem (CID 711928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).