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

C13H14N4O3S — CID 135913121

IUPAC4-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCOc1cc(/C=N\n2c(SC)nnc(C)c2=O)ccc1O
InChIInChI=1S/C13H14N4O3S/c1-8-12(19)17(13(21-3)16-15-8)14-7-9-4-5-10(18)11(6-9)20-2/h4-7,18H,1-3H3/b14-7-
InChIKeyDESDPNCEOMRVSC-AUWJEWJLSA-N
MW306.35 g/mol
LogP1.27
Rot. Bonds4

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

4-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one (PubChem CID 135913121) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 4-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
PubChem CID135913121
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name4-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCOc1cc(/C=N\n2c(SC)nnc(C)c2=O)ccc1O
InChIInChI=1S/C13H14N4O3S/c1-8-12(19)17(13(21-3)16-15-8)14-7-9-4-5-10(18)11(6-9)20-2/h4-7,18H,1-3H3/b14-7-
InChIKeyDESDPNCEOMRVSC-AUWJEWJLSA-N
XLogP1.27
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one with MolForge

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Related Compounds

4-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 71950266
4-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 136786789
6-methyl-3-methylsulfanyl-4-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,2,4-triazin-5-one
CID 23881510
4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 136786793
4-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 110507935
1-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,6-dimethylpyridin-2-one
CID 909670
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-chloro-4,5-diethoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 110507862
4-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 136786791
4-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 110507845
3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
CID 135729419

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
The IUPAC name of 4-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one (CID 135913121) is 4-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one is COc1cc(/C=N\n2c(SC)nnc(C)c2=O)ccc1O.
What is the InChIKey of 4-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
The InChIKey is DESDPNCEOMRVSC-AUWJEWJLSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-8-12(19)17(13(21-3)16-15-8)14-7-9-4-5-10(18)11(6-9)20-2/h4-7,18H,1-3H3/b14-7-.
What are the key properties of 4-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
4-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one has a molecular weight of 306.35 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one is sourced from PubChem (CID 135913121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).