6-[2-[(5-methyl-2-naphthalen-2-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one

C25H20N6O2S — CID 135435708

IUPAC6-[2-[(5-methyl-2-naphthalen-2-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCSc1nnc(-c2ccccc2/N=C/c2c(C)[nH]n(-c3ccc4ccccc4c3)c2=O)c(=O)[nH]1
InChIInChI=1S/C25H20N6O2S/c1-15-20(24(33)31(30-15)18-12-11-16-7-3-4-8-17(16)13-18)14-26-21-10-6-5-9-19(21)22-23(32)27-25(34-2)29-28-22/h3-14,30H,1-2H3,(H,27,29,32)/b26-14+
InChIKeyIUAXNCHZPFVXIY-VULFUBBASA-N
MW468.54 g/mol
LogP4.25
Rot. Bonds5

About 6-[2-[(5-methyl-2-naphthalen-2-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one

6-[2-[(5-methyl-2-naphthalen-2-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one (PubChem CID 135435708) has the molecular formula C25H20N6O2S and a molecular weight of 468.54 g/mol. Its IUPAC name is 6-[2-[(5-methyl-2-naphthalen-2-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[2-[(5-methyl-2-naphthalen-2-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one
PubChem CID135435708
Molecular FormulaC25H20N6O2S
Molecular Weight468.54 g/mol
Exact Mass468.14
IUPAC Name6-[2-[(5-methyl-2-naphthalen-2-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCSc1nnc(-c2ccccc2/N=C/c2c(C)[nH]n(-c3ccc4ccccc4c3)c2=O)c(=O)[nH]1
InChIInChI=1S/C25H20N6O2S/c1-15-20(24(33)31(30-15)18-12-11-16-7-3-4-8-17(16)13-18)14-26-21-10-6-5-9-19(21)22-23(32)27-25(34-2)29-28-22/h3-14,30H,1-2H3,(H,27,29,32)/b26-14+
InChIKeyIUAXNCHZPFVXIY-VULFUBBASA-N
XLogP4.25
TPSA108.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[2-[(5-methyl-2-naphthalen-2-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(5-methyl-2-naphthalen-2-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[2-[(5-methyl-2-naphthalen-2-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one (CID 135435708) is 6-[2-[(5-methyl-2-naphthalen-2-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[2-[(5-methyl-2-naphthalen-2-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[2-[(5-methyl-2-naphthalen-2-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one is CSc1nnc(-c2ccccc2/N=C/c2c(C)[nH]n(-c3ccc4ccccc4c3)c2=O)c(=O)[nH]1.
What is the InChIKey of 6-[2-[(5-methyl-2-naphthalen-2-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one?
The InChIKey is IUAXNCHZPFVXIY-VULFUBBASA-N. The full InChI is InChI=1S/C25H20N6O2S/c1-15-20(24(33)31(30-15)18-12-11-16-7-3-4-8-17(16)13-18)14-26-21-10-6-5-9-19(21)22-23(32)27-25(34-2)29-28-22/h3-14,30H,1-2H3,(H,27,29,32)/b26-14+.
What are the key properties of 6-[2-[(5-methyl-2-naphthalen-2-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one?
6-[2-[(5-methyl-2-naphthalen-2-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one has a molecular weight of 468.54 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(5-methyl-2-naphthalen-2-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135435708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).