4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one

C12H11N5O4S — CID 136786793

IUPAC4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCSc1nnc(C)c(=O)n1/N=C\c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11N5O4S/c1-7-11(19)16(12(22-2)15-14-7)13-6-8-3-4-10(18)9(5-8)17(20)21/h3-6,18H,1-2H3/b13-6-
InChIKeyPJOKRRFUXKLBMM-MLPAPPSSSA-N
MW321.32 g/mol
LogP1.16
Rot. Bonds4

About 4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one

4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one (PubChem CID 136786793) has the molecular formula C12H11N5O4S and a molecular weight of 321.32 g/mol. Its IUPAC name is 4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
PubChem CID136786793
Molecular FormulaC12H11N5O4S
Molecular Weight321.32 g/mol
Exact Mass321.05
IUPAC Name4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCSc1nnc(C)c(=O)n1/N=C\c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11N5O4S/c1-7-11(19)16(12(22-2)15-14-7)13-6-8-3-4-10(18)9(5-8)17(20)21/h3-6,18H,1-2H3/b13-6-
InChIKeyPJOKRRFUXKLBMM-MLPAPPSSSA-N
XLogP1.16
TPSA123.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-nitrophenol
CID 136874144
4-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 136786789
4-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 135913121
4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2-nitrophenol
CID 136832238
4-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 135412149
4-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 110507845
4-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 136786791
4-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 71950266
6-methyl-3-methylsulfanyl-4-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,2,4-triazin-5-one
CID 23881510
6-methyl-3-methylsulfanyl-4-[(Z)-(4-propoxyphenyl)methylideneamino]-1,2,4-triazin-5-one
CID 110507822
4-[(Z)-(4-butoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 110507823
4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol
CID 136874189

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
The IUPAC name of 4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one (CID 136786793) is 4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one is CSc1nnc(C)c(=O)n1/N=C\c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
The InChIKey is PJOKRRFUXKLBMM-MLPAPPSSSA-N. The full InChI is InChI=1S/C12H11N5O4S/c1-7-11(19)16(12(22-2)15-14-7)13-6-8-3-4-10(18)9(5-8)17(20)21/h3-6,18H,1-2H3/b13-6-.
What are the key properties of 4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one has a molecular weight of 321.32 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one is sourced from PubChem (CID 136786793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).