3-hydroxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one

C21H15F3N6O3 — CID 135591178

IUPAC3-hydroxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESCc1nnc(N/N=C/c2c(O)n(-c3cccc(C(F)(F)F)c3)c(=O)c3ccccc23)[nH]c1=O
InChIInChI=1S/C21H15F3N6O3/c1-11-17(31)26-20(29-27-11)28-25-10-16-14-7-2-3-8-15(14)18(32)30(19(16)33)13-6-4-5-12(9-13)21(22,23)24/h2-10,33H,1H3,(H2,26,28,29,31)/b25-10+
InChIKeyKESDHKVISGVGHW-KIBLKLHPSA-N
MW456.38 g/mol
LogP2.95
Rot. Bonds4

About 3-hydroxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one

3-hydroxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one (PubChem CID 135591178) has the molecular formula C21H15F3N6O3 and a molecular weight of 456.38 g/mol. Its IUPAC name is 3-hydroxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
PubChem CID135591178
Molecular FormulaC21H15F3N6O3
Molecular Weight456.38 g/mol
Exact Mass456.12
IUPAC Name3-hydroxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESCc1nnc(N/N=C/c2c(O)n(-c3cccc(C(F)(F)F)c3)c(=O)c3ccccc23)[nH]c1=O
InChIInChI=1S/C21H15F3N6O3/c1-11-17(31)26-20(29-27-11)28-25-10-16-14-7-2-3-8-15(14)18(32)30(19(16)33)13-6-4-5-12(9-13)21(22,23)24/h2-10,33H,1H3,(H2,26,28,29,31)/b25-10+
InChIKeyKESDHKVISGVGHW-KIBLKLHPSA-N
XLogP2.95
TPSA125.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The IUPAC name of 3-hydroxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one (CID 135591178) is 3-hydroxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one is Cc1nnc(N/N=C/c2c(O)n(-c3cccc(C(F)(F)F)c3)c(=O)c3ccccc23)[nH]c1=O.
What is the InChIKey of 3-hydroxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The InChIKey is KESDHKVISGVGHW-KIBLKLHPSA-N. The full InChI is InChI=1S/C21H15F3N6O3/c1-11-17(31)26-20(29-27-11)28-25-10-16-14-7-2-3-8-15(14)18(32)30(19(16)33)13-6-4-5-12(9-13)21(22,23)24/h2-10,33H,1H3,(H2,26,28,29,31)/b25-10+.
What are the key properties of 3-hydroxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
3-hydroxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one has a molecular weight of 456.38 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one is sourced from PubChem (CID 135591178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).