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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Related Compounds

2-(4-Chlorophenyl)(1,2,4)triazolo(5,1-a)isoquinoline
CID 68866
1,2,4-Triazolo(3,4-a)phthalazine, 6-phenyl-
CID 97338
1,2,4-Triazolo(3,4-a)phthalazine, 3-phenyl-6-(1-pyrrolidinyl)-
CID 3071185
1,2,4-Triazolo(3,4-a)phthalazin-6-amine, N,N-dimethyl-3-phenyl-
CID 3071194
1,2,4-Triazolo(3,4-a)phthalazin-6-amine, N,N-diethyl-3-phenyl-
CID 3071195
1,2,4-Triazolo(3,4-a)phthalazine, 3-phenyl-6-(1-piperidinyl)-
CID 3071196
1,2,4-Triazolo(3,4-a)phthalazin-6-amine, N-ethyl-N-methyl-3-phenyl-
CID 3071198
2-Phenylimidazo[2,1-a]phthalazin-6-amine
CID 3765310
Pyrazolo[1,5-a]pyrimidine, 3-phenyl-6-(4-pyridinyl)-
CID 5329460
3-(Cyclopropylmethyl)-7-((4-phenyl-1-piperidinyl)methyl)-8-(trifluoromethyl)-1,2,4-triazolo(4,3-a)pyridine
CID 49822115
5-Methyl-[1,2,4]triazolo[4,3-a]quinoline
CID 266106
6-Methyl-3-(4-pyridinyl)[1,2,4]triazolo[3,4-a]phthalazine
CID 1266914

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).