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

Name: 3-phenylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclohexane] — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₁H₂₁N₃ — CID 711928

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	3-phenylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclohexane]
PubChem CID	711928
Molecular Formula	C₂₁H₂₁N₃
Molecular Weight	315.42 g/mol
Exact Mass	315.17
IUPAC Name	3-phenylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclohexane]
SMILES	c1ccc(-c2nnc3n2C2(CCCCC2)Cc2ccccc2-3)cc1
InChI	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
InChIKey	ZBUPRDZNUGFSOZ-UHFFFAOYSA-N
XLogP	4.83
TPSA	30.71 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	1
Heavy Atoms	24
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	315.42
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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).

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Sources

PubChem CID 711928 — identifiers, structure, computed properties (public domain)

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