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

C23H20N6O2S — CID 135435649

IUPAC6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one
SMILESC=CCSc1nnc(-c2ccccc2/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)c(=O)[nH]1
InChIInChI=1S/C23H20N6O2S/c1-3-13-32-23-25-21(30)20(26-27-23)17-11-7-8-12-19(17)24-14-18-15(2)28-29(22(18)31)16-9-5-4-6-10-16/h3-12,14,28H,1,13H2,2H3,(H,25,27,30)/b24-14+
InChIKeyJEQRTUWHUUMSQM-ZVHZXABRSA-N
MW444.52 g/mol
LogP3.65
Rot. Bonds7

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

6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one (PubChem CID 135435649) has the molecular formula C23H20N6O2S and a molecular weight of 444.52 g/mol. Its IUPAC name is 6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one
PubChem CID135435649
Molecular FormulaC23H20N6O2S
Molecular Weight444.52 g/mol
Exact Mass444.14
IUPAC Name6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one
SMILESC=CCSc1nnc(-c2ccccc2/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)c(=O)[nH]1
InChIInChI=1S/C23H20N6O2S/c1-3-13-32-23-25-21(30)20(26-27-23)17-11-7-8-12-19(17)24-14-18-15(2)28-29(22(18)31)16-9-5-4-6-10-16/h3-12,14,28H,1,13H2,2H3,(H,25,27,30)/b24-14+
InChIKeyJEQRTUWHUUMSQM-ZVHZXABRSA-N
XLogP3.65
TPSA108.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one (CID 135435649) is 6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one is C=CCSc1nnc(-c2ccccc2/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)c(=O)[nH]1.
What is the InChIKey of 6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one?
The InChIKey is JEQRTUWHUUMSQM-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H20N6O2S/c1-3-13-32-23-25-21(30)20(26-27-23)17-11-7-8-12-19(17)24-14-18-15(2)28-29(22(18)31)16-9-5-4-6-10-16/h3-12,14,28H,1,13H2,2H3,(H,25,27,30)/b24-14+.
What are the key properties of 6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one?
6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one has a molecular weight of 444.52 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135435649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).