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

C20H19N3 — CID 748262

IUPAC3-phenylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane]
SMILESc1ccc(-c2nnc3n2C2(CCCC2)Cc2ccccc2-3)cc1
InChIInChI=1S/C20H19N3/c1-2-8-15(9-3-1)18-21-22-19-17-11-5-4-10-16(17)14-20(23(18)19)12-6-7-13-20/h1-5,8-11H,6-7,12-14H2
InChIKeyOQAURYRCFQKLJY-UHFFFAOYSA-N
MW301.39 g/mol
LogP4.44
Rot. Bonds1

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

3-phenylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane] (PubChem CID 748262) has the molecular formula C20H19N3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-phenylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane].

Molecular Properties

Compound Name3-phenylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane]
PubChem CID748262
Molecular FormulaC20H19N3
Molecular Weight301.39 g/mol
Exact Mass301.16
IUPAC Name3-phenylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane]
SMILESc1ccc(-c2nnc3n2C2(CCCC2)Cc2ccccc2-3)cc1
InChIInChI=1S/C20H19N3/c1-2-8-15(9-3-1)18-21-22-19-17-11-5-4-10-16(17)14-20(23(18)19)12-6-7-13-20/h1-5,8-11H,6-7,12-14H2
InChIKeyOQAURYRCFQKLJY-UHFFFAOYSA-N
XLogP4.44
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane]?
The IUPAC name of 3-phenylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane] (CID 748262) is 3-phenylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane].
What is the SMILES notation for 3-phenylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane]?
The canonical SMILES for 3-phenylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane] is c1ccc(-c2nnc3n2C2(CCCC2)Cc2ccccc2-3)cc1.
What is the InChIKey of 3-phenylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane]?
The InChIKey is OQAURYRCFQKLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3/c1-2-8-15(9-3-1)18-21-22-19-17-11-5-4-10-16(17)14-20(23(18)19)12-6-7-13-20/h1-5,8-11H,6-7,12-14H2.
What are the key properties of 3-phenylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane]?
3-phenylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane] has a molecular weight of 301.39 g/mol, XLogP of 4.44, 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'-cyclopentane] is sourced from PubChem (CID 748262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).