3-[2-(2-iodophenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline

C22H14IN3 — CID 58068952

IUPAC3-[2-(2-iodophenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESIc1ccccc1-c1ccccc1-c1nnc2c3ccccc3ccn12
InChIInChI=1S/C22H14IN3/c23-20-12-6-5-10-18(20)17-9-3-4-11-19(17)22-25-24-21-16-8-2-1-7-15(16)13-14-26(21)22/h1-14H
InChIKeyZXXUCPLOMPCBLC-UHFFFAOYSA-N
MW447.28 g/mol
LogP5.82
Rot. Bonds2

About 3-[2-(2-iodophenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline

3-[2-(2-iodophenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 58068952) has the molecular formula C22H14IN3 and a molecular weight of 447.28 g/mol. Its IUPAC name is 3-[2-(2-iodophenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name3-[2-(2-iodophenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID58068952
Molecular FormulaC22H14IN3
Molecular Weight447.28 g/mol
Exact Mass447.02
IUPAC Name3-[2-(2-iodophenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESIc1ccccc1-c1ccccc1-c1nnc2c3ccccc3ccn12
InChIInChI=1S/C22H14IN3/c23-20-12-6-5-10-18(20)17-9-3-4-11-19(17)22-25-24-21-16-8-2-1-7-15(16)13-14-26(21)22/h1-14H
InChIKeyZXXUCPLOMPCBLC-UHFFFAOYSA-N
XLogP5.82
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.28
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-iodophenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 3-[2-(2-iodophenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline (CID 58068952) is 3-[2-(2-iodophenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 3-[2-(2-iodophenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 3-[2-(2-iodophenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline is Ic1ccccc1-c1ccccc1-c1nnc2c3ccccc3ccn12.
What is the InChIKey of 3-[2-(2-iodophenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is ZXXUCPLOMPCBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14IN3/c23-20-12-6-5-10-18(20)17-9-3-4-11-19(17)22-25-24-21-16-8-2-1-7-15(16)13-14-26(21)22/h1-14H.
What are the key properties of 3-[2-(2-iodophenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline?
3-[2-(2-iodophenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 447.28 g/mol, XLogP of 5.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-iodophenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 58068952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).