6-methyl-3-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one

C12H13N5OS — CID 135598845

IUPAC6-methyl-3-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCSc1ccc(/C=N\Nc2nnc(C)c(=O)[nH]2)cc1
InChIInChI=1S/C12H13N5OS/c1-8-11(18)14-12(17-15-8)16-13-7-9-3-5-10(19-2)6-4-9/h3-7H,1-2H3,(H2,14,16,17,18)/b13-7-
InChIKeySJVZTPVBERJPRR-QPEQYQDCSA-N
MW275.34 g/mol
LogP1.64
Rot. Bonds4

About 6-methyl-3-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one

6-methyl-3-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 135598845) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is 6-methyl-3-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-methyl-3-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID135598845
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC Name6-methyl-3-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCSc1ccc(/C=N\Nc2nnc(C)c(=O)[nH]2)cc1
InChIInChI=1S/C12H13N5OS/c1-8-11(18)14-12(17-15-8)16-13-7-9-3-5-10(19-2)6-4-9/h3-7H,1-2H3,(H2,14,16,17,18)/b13-7-
InChIKeySJVZTPVBERJPRR-QPEQYQDCSA-N
XLogP1.64
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methyl-3-[2-(pyridin-4-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135435472
3-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135399287
6-methyl-3-[2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135402301
6-methyl-3-[(2E)-2-[(4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135810812
6-methyl-3-[(2Z)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135847861
3-[(2E)-2-[(4-butoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136732879
3-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135590866
6-methyl-3-[(2E)-2-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136733222
3-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135537340
3-[(2Z)-2-[(3,4-diethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135720018
3-[(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135721365
3-[2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135447264

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-methyl-3-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (CID 135598845) is 6-methyl-3-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-methyl-3-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-methyl-3-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is CSc1ccc(/C=N\Nc2nnc(C)c(=O)[nH]2)cc1.
What is the InChIKey of 6-methyl-3-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is SJVZTPVBERJPRR-QPEQYQDCSA-N. The full InChI is InChI=1S/C12H13N5OS/c1-8-11(18)14-12(17-15-8)16-13-7-9-3-5-10(19-2)6-4-9/h3-7H,1-2H3,(H2,14,16,17,18)/b13-7-.
What are the key properties of 6-methyl-3-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
6-methyl-3-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 275.34 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135598845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).