6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one

C16H15N5O2S — CID 136789183

IUPAC6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(-c2nnc(N/N=C/c3sccc3C)[nH]c2=O)cc1
InChIInChI=1S/C16H15N5O2S/c1-10-7-8-24-13(10)9-17-20-16-18-15(22)14(19-21-16)11-3-5-12(23-2)6-4-11/h3-9H,1-2H3,(H2,18,20,21,22)/b17-9+
InChIKeyNPBICZWCDXIBAA-RQZCQDPDSA-N
MW341.40 g/mol
LogP2.66
Rot. Bonds5

About 6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one

6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 136789183) has the molecular formula C16H15N5O2S and a molecular weight of 341.40 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID136789183
Molecular FormulaC16H15N5O2S
Molecular Weight341.40 g/mol
Exact Mass341.09
IUPAC Name6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(-c2nnc(N/N=C/c3sccc3C)[nH]c2=O)cc1
InChIInChI=1S/C16H15N5O2S/c1-10-7-8-24-13(10)9-17-20-16-18-15(22)14(19-21-16)11-3-5-12(23-2)6-4-11/h3-9H,1-2H3,(H2,18,20,21,22)/b17-9+
InChIKeyNPBICZWCDXIBAA-RQZCQDPDSA-N
XLogP2.66
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136789298
[4-[(E)-[[6-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl] acetate
CID 136789249
3-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789163
3-[(2E)-2-[(3-chloro-4-hydroxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789199
3-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789165
3-[(2E)-2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789255
3-[(2E)-2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789175
3-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789274
3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789184
3-[(2E)-2-[(3,5-dichloro-4-propoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789235
3-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135399287
4-methyl-2-[2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 135457178

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (CID 136789183) is 6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is COc1ccc(-c2nnc(N/N=C/c3sccc3C)[nH]c2=O)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is NPBICZWCDXIBAA-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H15N5O2S/c1-10-7-8-24-13(10)9-17-20-16-18-15(22)14(19-21-16)11-3-5-12(23-2)6-4-11/h3-9H,1-2H3,(H2,18,20,21,22)/b17-9+.
What are the key properties of 6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 341.40 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136789183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).