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

C24H24N6O2S — CID 135518915

IUPAC3-butylsulfanyl-6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-4H-1,2,4-triazin-5-one
SMILESCCCCSc1nnc(-c2ccccc2/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)c(=O)[nH]1
InChIInChI=1S/C24H24N6O2S/c1-3-4-14-33-24-26-22(31)21(27-28-24)18-12-8-9-13-20(18)25-15-19-16(2)29-30(23(19)32)17-10-6-5-7-11-17/h5-13,15,29H,3-4,14H2,1-2H3,(H,26,28,31)/b25-15+
InChIKeyVBGNUWBEJWOAJB-MFKUBSTISA-N
MW460.56 g/mol
LogP4.26
Rot. Bonds8

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

3-butylsulfanyl-6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-4H-1,2,4-triazin-5-one (PubChem CID 135518915) has the molecular formula C24H24N6O2S and a molecular weight of 460.56 g/mol. Its IUPAC name is 3-butylsulfanyl-6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-butylsulfanyl-6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-4H-1,2,4-triazin-5-one
PubChem CID135518915
Molecular FormulaC24H24N6O2S
Molecular Weight460.56 g/mol
Exact Mass460.17
IUPAC Name3-butylsulfanyl-6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-4H-1,2,4-triazin-5-one
SMILESCCCCSc1nnc(-c2ccccc2/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)c(=O)[nH]1
InChIInChI=1S/C24H24N6O2S/c1-3-4-14-33-24-26-22(31)21(27-28-24)18-12-8-9-13-20(18)25-15-19-16(2)29-30(23(19)32)17-10-6-5-7-11-17/h5-13,15,29H,3-4,14H2,1-2H3,(H,26,28,31)/b25-15+
InChIKeyVBGNUWBEJWOAJB-MFKUBSTISA-N
XLogP4.26
TPSA108.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-butylsulfanyl-6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-4H-1,2,4-triazin-5-one (CID 135518915) is 3-butylsulfanyl-6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-butylsulfanyl-6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-butylsulfanyl-6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-4H-1,2,4-triazin-5-one is CCCCSc1nnc(-c2ccccc2/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)c(=O)[nH]1.
What is the InChIKey of 3-butylsulfanyl-6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-4H-1,2,4-triazin-5-one?
The InChIKey is VBGNUWBEJWOAJB-MFKUBSTISA-N. The full InChI is InChI=1S/C24H24N6O2S/c1-3-4-14-33-24-26-22(31)21(27-28-24)18-12-8-9-13-20(18)25-15-19-16(2)29-30(23(19)32)17-10-6-5-7-11-17/h5-13,15,29H,3-4,14H2,1-2H3,(H,26,28,31)/b25-15+.
What are the key properties of 3-butylsulfanyl-6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-4H-1,2,4-triazin-5-one?
3-butylsulfanyl-6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-4H-1,2,4-triazin-5-one has a molecular weight of 460.56 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135518915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).