5-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]isoquinoline

C25H20N4 — CID 22019226

IUPAC5-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]isoquinoline
SMILESCCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc2cnccc12
InChIInChI=1S/C25H20N4/c1-2-24-27-28-25(20-13-11-19(12-14-20)18-7-4-3-5-8-18)29(24)23-10-6-9-21-17-26-16-15-22(21)23/h3-17H,2H2,1H3
InChIKeyWNFUGBCAFJJYPS-UHFFFAOYSA-N
MW376.46 g/mol
LogP5.71
Rot. Bonds4

About 5-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]isoquinoline

5-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]isoquinoline (PubChem CID 22019226) has the molecular formula C25H20N4 and a molecular weight of 376.46 g/mol. Its IUPAC name is 5-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]isoquinoline.

Molecular Properties

Compound Name5-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]isoquinoline
PubChem CID22019226
Molecular FormulaC25H20N4
Molecular Weight376.46 g/mol
Exact Mass376.17
IUPAC Name5-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]isoquinoline
SMILESCCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc2cnccc12
InChIInChI=1S/C25H20N4/c1-2-24-27-28-25(20-13-11-19(12-14-20)18-7-4-3-5-8-18)29(24)23-10-6-9-21-17-26-16-15-22(21)23/h3-17H,2H2,1H3
InChIKeyWNFUGBCAFJJYPS-UHFFFAOYSA-N
XLogP5.71
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]isoquinoline?
The IUPAC name of 5-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]isoquinoline (CID 22019226) is 5-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]isoquinoline.
What is the SMILES notation for 5-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]isoquinoline?
The canonical SMILES for 5-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]isoquinoline is CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc2cnccc12.
What is the InChIKey of 5-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]isoquinoline?
The InChIKey is WNFUGBCAFJJYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4/c1-2-24-27-28-25(20-13-11-19(12-14-20)18-7-4-3-5-8-18)29(24)23-10-6-9-21-17-26-16-15-22(21)23/h3-17H,2H2,1H3.
What are the key properties of 5-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]isoquinoline?
5-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]isoquinoline has a molecular weight of 376.46 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]isoquinoline is sourced from PubChem (CID 22019226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).