3-[(2Z)-2-[1-(1,3-benzothiazol-2-yl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one

C13H12N6OS — CID 135739408

IUPAC3-[(2Z)-2-[1-(1,3-benzothiazol-2-yl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESC/C(=N/Nc1nnc(C)c(=O)[nH]1)c1nc2ccccc2s1
InChIInChI=1S/C13H12N6OS/c1-7-11(20)15-13(18-16-7)19-17-8(2)12-14-9-5-3-4-6-10(9)21-12/h3-6H,1-2H3,(H2,15,18,19,20)/b17-8-
InChIKeyPJXVBIDKTFPGKS-IUXPMGMMSA-N
MW300.35 g/mol
LogP1.92
Rot. Bonds3

About 3-[(2Z)-2-[1-(1,3-benzothiazol-2-yl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one

3-[(2Z)-2-[1-(1,3-benzothiazol-2-yl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135739408) has the molecular formula C13H12N6OS and a molecular weight of 300.35 g/mol. Its IUPAC name is 3-[(2Z)-2-[1-(1,3-benzothiazol-2-yl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2Z)-2-[1-(1,3-benzothiazol-2-yl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135739408
Molecular FormulaC13H12N6OS
Molecular Weight300.35 g/mol
Exact Mass300.08
IUPAC Name3-[(2Z)-2-[1-(1,3-benzothiazol-2-yl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESC/C(=N/Nc1nnc(C)c(=O)[nH]1)c1nc2ccccc2s1
InChIInChI=1S/C13H12N6OS/c1-7-11(20)15-13(18-16-7)19-17-8(2)12-14-9-5-3-4-6-10(9)21-12/h3-6H,1-2H3,(H2,15,18,19,20)/b17-8-
InChIKeyPJXVBIDKTFPGKS-IUXPMGMMSA-N
XLogP1.92
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.92
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

2-[(2Z)-2-[1-(1,3-benzothiazol-2-yl)ethylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135739401
6-methyl-3-[2-(1-phenylethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135541586
6-methyl-3-[(2Z)-2-[1-(4-morpholin-4-ylphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135847871
N'-[(Z)-1-(1,3-benzothiazol-2-yl)ethylideneamino]-N-propan-2-yloxamide
CID 9352069
6-methyl-3-[(2Z)-2-[1-(4-piperidin-1-ylsulfonylphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135785050
3-[(2Z)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135847872
N-[(Z)-1-(1,3-benzothiazol-2-yl)ethylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 9030305
3-[(2Z)-2-[1-(2,4-dichloro-5-fluorophenyl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135784793
6-methyl-3-[(2Z)-2-[(1R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135722580
N-[(Z)-1-(1,3-benzothiazol-2-yl)ethylideneamino]-4-bromo-1H-pyrrole-2-carboxamide
CID 8983369
2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-1H-pyridin-4-one
CID 145130276
(Z)-3-amino-2-(1,3-benzothiazol-2-yl)but-2-enamide
CID 59268188

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[1-(1,3-benzothiazol-2-yl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2Z)-2-[1-(1,3-benzothiazol-2-yl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (CID 135739408) is 3-[(2Z)-2-[1-(1,3-benzothiazol-2-yl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2Z)-2-[1-(1,3-benzothiazol-2-yl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2Z)-2-[1-(1,3-benzothiazol-2-yl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is C/C(=N/Nc1nnc(C)c(=O)[nH]1)c1nc2ccccc2s1.
What is the InChIKey of 3-[(2Z)-2-[1-(1,3-benzothiazol-2-yl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is PJXVBIDKTFPGKS-IUXPMGMMSA-N. The full InChI is InChI=1S/C13H12N6OS/c1-7-11(20)15-13(18-16-7)19-17-8(2)12-14-9-5-3-4-6-10(9)21-12/h3-6H,1-2H3,(H2,15,18,19,20)/b17-8-.
What are the key properties of 3-[(2Z)-2-[1-(1,3-benzothiazol-2-yl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
3-[(2Z)-2-[1-(1,3-benzothiazol-2-yl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 300.35 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[1-(1,3-benzothiazol-2-yl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135739408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).