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

C22H20N6O2S — CID 135517019

IUPAC3-ethylsulfanyl-6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-4H-1,2,4-triazin-5-one
SMILESCCSc1nnc(-c2ccccc2/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)c(=O)[nH]1
InChIInChI=1S/C22H20N6O2S/c1-3-31-22-24-20(29)19(25-26-22)16-11-7-8-12-18(16)23-13-17-14(2)27-28(21(17)30)15-9-5-4-6-10-15/h4-13,27H,3H2,1-2H3,(H,24,26,29)/b23-13+
InChIKeyKJXWYCODXMPSJX-YDZHTSKRSA-N
MW432.51 g/mol
LogP3.48
Rot. Bonds6

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

3-ethylsulfanyl-6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-4H-1,2,4-triazin-5-one (PubChem CID 135517019) has the molecular formula C22H20N6O2S and a molecular weight of 432.51 g/mol. Its IUPAC name is 3-ethylsulfanyl-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-ethylsulfanyl-6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-4H-1,2,4-triazin-5-one
PubChem CID135517019
Molecular FormulaC22H20N6O2S
Molecular Weight432.51 g/mol
Exact Mass432.14
IUPAC Name3-ethylsulfanyl-6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-4H-1,2,4-triazin-5-one
SMILESCCSc1nnc(-c2ccccc2/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)c(=O)[nH]1
InChIInChI=1S/C22H20N6O2S/c1-3-31-22-24-20(29)19(25-26-22)16-11-7-8-12-18(16)23-13-17-14(2)27-28(21(17)30)15-9-5-4-6-10-15/h4-13,27H,3H2,1-2H3,(H,24,26,29)/b23-13+
InChIKeyKJXWYCODXMPSJX-YDZHTSKRSA-N
XLogP3.48
TPSA108.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.48
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 3-ethylsulfanyl-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-ethylsulfanyl-6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-4H-1,2,4-triazin-5-one (CID 135517019) is 3-ethylsulfanyl-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-ethylsulfanyl-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-ethylsulfanyl-6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-4H-1,2,4-triazin-5-one is CCSc1nnc(-c2ccccc2/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)c(=O)[nH]1.
What is the InChIKey of 3-ethylsulfanyl-6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-4H-1,2,4-triazin-5-one?
The InChIKey is KJXWYCODXMPSJX-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H20N6O2S/c1-3-31-22-24-20(29)19(25-26-22)16-11-7-8-12-18(16)23-13-17-14(2)27-28(21(17)30)15-9-5-4-6-10-15/h4-13,27H,3H2,1-2H3,(H,24,26,29)/b23-13+.
What are the key properties of 3-ethylsulfanyl-6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-4H-1,2,4-triazin-5-one?
3-ethylsulfanyl-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 432.51 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-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 135517019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).