5-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2H-isoquinolin-1-one

C25H20N4O — CID 57395414

IUPAC5-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2H-isoquinolin-1-one
SMILESCCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc2c(=O)[nH]ccc12
InChIInChI=1S/C25H20N4O/c1-2-23-27-28-24(19-13-11-18(12-14-19)17-7-4-3-5-8-17)29(23)22-10-6-9-21-20(22)15-16-26-25(21)30/h3-16H,2H2,1H3,(H,26,30)
InChIKeyDRKBFOZIDLSUCU-UHFFFAOYSA-N
MW392.46 g/mol
LogP5.01
Rot. Bonds4

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

5-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2H-isoquinolin-1-one (PubChem CID 57395414) has the molecular formula C25H20N4O and a molecular weight of 392.46 g/mol. Its IUPAC name is 5-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2H-isoquinolin-1-one
PubChem CID57395414
Molecular FormulaC25H20N4O
Molecular Weight392.46 g/mol
Exact Mass392.16
IUPAC Name5-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2H-isoquinolin-1-one
SMILESCCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc2c(=O)[nH]ccc12
InChIInChI=1S/C25H20N4O/c1-2-23-27-28-24(19-13-11-18(12-14-19)17-7-4-3-5-8-17)29(23)22-10-6-9-21-20(22)15-16-26-25(21)30/h3-16H,2H2,1H3,(H,26,30)
InChIKeyDRKBFOZIDLSUCU-UHFFFAOYSA-N
XLogP5.01
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 55.01
H-Bond Donors ≤ 51
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]-2H-isoquinolin-1-one?
The IUPAC name of 5-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2H-isoquinolin-1-one (CID 57395414) is 5-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2H-isoquinolin-1-one.
What is the SMILES notation for 5-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2H-isoquinolin-1-one?
The canonical SMILES for 5-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2H-isoquinolin-1-one is CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc2c(=O)[nH]ccc12.
What is the InChIKey of 5-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2H-isoquinolin-1-one?
The InChIKey is DRKBFOZIDLSUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O/c1-2-23-27-28-24(19-13-11-18(12-14-19)17-7-4-3-5-8-17)29(23)22-10-6-9-21-20(22)15-16-26-25(21)30/h3-16H,2H2,1H3,(H,26,30).
What are the key properties of 5-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2H-isoquinolin-1-one?
5-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2H-isoquinolin-1-one has a molecular weight of 392.46 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 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]-2H-isoquinolin-1-one is sourced from PubChem (CID 57395414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).