3-hydroxy-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one

C19H12F3N5O2 — CID 135591202

IUPAC3-hydroxy-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/c2ncn[nH]2)c(O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H12F3N5O2/c20-19(21,22)11-4-3-5-12(8-11)27-16(28)14-7-2-1-6-13(14)15(17(27)29)9-23-18-24-10-25-26-18/h1-10,29H,(H,24,25,26)/b23-9+
InChIKeyDMZUMRXBCBJMLR-NUGSKGIGSA-N
MW399.33 g/mol
LogP3.58
Rot. Bonds3

About 3-hydroxy-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one

3-hydroxy-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one (PubChem CID 135591202) has the molecular formula C19H12F3N5O2 and a molecular weight of 399.33 g/mol. Its IUPAC name is 3-hydroxy-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
PubChem CID135591202
Molecular FormulaC19H12F3N5O2
Molecular Weight399.33 g/mol
Exact Mass399.09
IUPAC Name3-hydroxy-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/c2ncn[nH]2)c(O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H12F3N5O2/c20-19(21,22)11-4-3-5-12(8-11)27-16(28)14-7-2-1-6-13(14)15(17(27)29)9-23-18-24-10-25-26-18/h1-10,29H,(H,24,25,26)/b23-9+
InChIKeyDMZUMRXBCBJMLR-NUGSKGIGSA-N
XLogP3.58
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-[(E)-pyridin-2-yliminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 135474179
3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 5052111
3-hydroxy-4-(pyridin-4-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2341803
4-[(2,5-dimethylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 3542357
3-hydroxy-4-[(3-nitrophenyl)iminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2320784
3-hydroxy-4-(5,6,7,8-tetrahydronaphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2341858
methyl 2-[2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]-1,3-thiazol-4-yl]acetate
CID 4832269
3-hydroxy-2-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one
CID 135709242
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
3-hydroxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 136639772
4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 4889344
4-[(4-chloro-3-morpholin-4-ylsulfonylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 3279547

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The IUPAC name of 3-hydroxy-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one (CID 135591202) is 3-hydroxy-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one is O=c1c2ccccc2c(/C=N/c2ncn[nH]2)c(O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-hydroxy-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The InChIKey is DMZUMRXBCBJMLR-NUGSKGIGSA-N. The full InChI is InChI=1S/C19H12F3N5O2/c20-19(21,22)11-4-3-5-12(8-11)27-16(28)14-7-2-1-6-13(14)15(17(27)29)9-23-18-24-10-25-26-18/h1-10,29H,(H,24,25,26)/b23-9+.
What are the key properties of 3-hydroxy-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
3-hydroxy-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one has a molecular weight of 399.33 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one is sourced from PubChem (CID 135591202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).