N'-(4-amino-6-tert-butyl-5-oxo-1,2,4-triazin-3-yl)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzohydrazide

C22H23N7O2S2 — CID 4789478

IUPACN'-(4-amino-6-tert-butyl-5-oxo-1,2,4-triazin-3-yl)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzohydrazide
SMILESCC(C)(C)c1nnc(NNC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)n(N)c1=O
InChIInChI=1S/C22H23N7O2S2/c1-22(2,3)17-19(31)29(23)20(27-25-17)28-26-18(30)14-10-8-13(9-11-14)12-32-21-24-15-6-4-5-7-16(15)33-21/h4-11H,12,23H2,1-3H3,(H,26,30)(H,27,28)
InChIKeyXMRQCQOHEFJNAI-UHFFFAOYSA-N
MW481.61 g/mol
LogP3.31
Rot. Bonds6

About N'-(4-amino-6-tert-butyl-5-oxo-1,2,4-triazin-3-yl)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzohydrazide

N'-(4-amino-6-tert-butyl-5-oxo-1,2,4-triazin-3-yl)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzohydrazide (PubChem CID 4789478) has the molecular formula C22H23N7O2S2 and a molecular weight of 481.61 g/mol. Its IUPAC name is N'-(4-amino-6-tert-butyl-5-oxo-1,2,4-triazin-3-yl)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzohydrazide.

Molecular Properties

Compound NameN'-(4-amino-6-tert-butyl-5-oxo-1,2,4-triazin-3-yl)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzohydrazide
PubChem CID4789478
Molecular FormulaC22H23N7O2S2
Molecular Weight481.61 g/mol
Exact Mass481.14
IUPAC NameN'-(4-amino-6-tert-butyl-5-oxo-1,2,4-triazin-3-yl)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzohydrazide
SMILESCC(C)(C)c1nnc(NNC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)n(N)c1=O
InChIInChI=1S/C22H23N7O2S2/c1-22(2,3)17-19(31)29(23)20(27-25-17)28-26-18(30)14-10-8-13(9-11-14)12-32-21-24-15-6-4-5-7-16(15)33-21/h4-11H,12,23H2,1-3H3,(H,26,30)(H,27,28)
InChIKeyXMRQCQOHEFJNAI-UHFFFAOYSA-N
XLogP3.31
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-oxocyclohexen-1-yl)benzohydrazide
CID 2408561
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CID 9399058
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(cyclohexen-1-yl)benzohydrazide
CID 2353656
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 26209944
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-[2-(2-fluorophenyl)acetyl]benzohydrazide
CID 24635702
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide
CID 39025972
N-[3-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-3-oxopropyl]benzamide
CID 24635740
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 78798944
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 3886364
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,4-dimethylphenyl)benzamide
CID 4020876
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]benzamide
CID 27759893
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-pentan-2-ylideneamino]benzamide
CID 9231645

Frequently Asked Questions

What is the IUPAC name of N'-(4-amino-6-tert-butyl-5-oxo-1,2,4-triazin-3-yl)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzohydrazide?
The IUPAC name of N'-(4-amino-6-tert-butyl-5-oxo-1,2,4-triazin-3-yl)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzohydrazide (CID 4789478) is N'-(4-amino-6-tert-butyl-5-oxo-1,2,4-triazin-3-yl)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzohydrazide.
What is the SMILES notation for N'-(4-amino-6-tert-butyl-5-oxo-1,2,4-triazin-3-yl)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzohydrazide?
The canonical SMILES for N'-(4-amino-6-tert-butyl-5-oxo-1,2,4-triazin-3-yl)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzohydrazide is CC(C)(C)c1nnc(NNC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)n(N)c1=O.
What is the InChIKey of N'-(4-amino-6-tert-butyl-5-oxo-1,2,4-triazin-3-yl)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzohydrazide?
The InChIKey is XMRQCQOHEFJNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2S2/c1-22(2,3)17-19(31)29(23)20(27-25-17)28-26-18(30)14-10-8-13(9-11-14)12-32-21-24-15-6-4-5-7-16(15)33-21/h4-11H,12,23H2,1-3H3,(H,26,30)(H,27,28).
What are the key properties of N'-(4-amino-6-tert-butyl-5-oxo-1,2,4-triazin-3-yl)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzohydrazide?
N'-(4-amino-6-tert-butyl-5-oxo-1,2,4-triazin-3-yl)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzohydrazide has a molecular weight of 481.61 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-amino-6-tert-butyl-5-oxo-1,2,4-triazin-3-yl)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzohydrazide is sourced from PubChem (CID 4789478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).