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

C21H17BrN6O2S — CID 135433331

IUPAC6-[5-bromo-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCSc1nnc(-c2cc(Br)ccc2/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)c(=O)[nH]1
InChIInChI=1S/C21H17BrN6O2S/c1-12-16(20(30)28(27-12)14-6-4-3-5-7-14)11-23-17-9-8-13(22)10-15(17)18-19(29)24-21(31-2)26-25-18/h3-11,27H,1-2H3,(H,24,26,29)/b23-11+
InChIKeyJXVDMFLGQQZZDI-FOKLQQMPSA-N
MW497.38 g/mol
LogP3.85
Rot. Bonds5

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

6-[5-bromo-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one (PubChem CID 135433331) has the molecular formula C21H17BrN6O2S and a molecular weight of 497.38 g/mol. Its IUPAC name is 6-[5-bromo-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[5-bromo-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one
PubChem CID135433331
Molecular FormulaC21H17BrN6O2S
Molecular Weight497.38 g/mol
Exact Mass496.03
IUPAC Name6-[5-bromo-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCSc1nnc(-c2cc(Br)ccc2/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)c(=O)[nH]1
InChIInChI=1S/C21H17BrN6O2S/c1-12-16(20(30)28(27-12)14-6-4-3-5-7-14)11-23-17-9-8-13(22)10-15(17)18-19(29)24-21(31-2)26-25-18/h3-11,27H,1-2H3,(H,24,26,29)/b23-11+
InChIKeyJXVDMFLGQQZZDI-FOKLQQMPSA-N
XLogP3.85
TPSA108.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.38
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[5-bromo-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[5-bromo-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one (CID 135433331) is 6-[5-bromo-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[5-bromo-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[5-bromo-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one is CSc1nnc(-c2cc(Br)ccc2/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)c(=O)[nH]1.
What is the InChIKey of 6-[5-bromo-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one?
The InChIKey is JXVDMFLGQQZZDI-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H17BrN6O2S/c1-12-16(20(30)28(27-12)14-6-4-3-5-7-14)11-23-17-9-8-13(22)10-15(17)18-19(29)24-21(31-2)26-25-18/h3-11,27H,1-2H3,(H,24,26,29)/b23-11+.
What are the key properties of 6-[5-bromo-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one?
6-[5-bromo-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one has a molecular weight of 497.38 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-bromo-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135433331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).