2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3-benzodioxol-5-yl)ethanone

C11H12N6O3S — CID 17344800

IUPAC2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3-benzodioxol-5-yl)ethanone
SMILESNNc1nnc(SCC(=O)c2ccc3c(c2)OCO3)n1N
InChIInChI=1S/C11H12N6O3S/c12-14-10-15-16-11(17(10)13)21-4-7(18)6-1-2-8-9(3-6)20-5-19-8/h1-3H,4-5,12-13H2,(H,14,15)
InChIKeyLMQMTUDVWCJPMQ-UHFFFAOYSA-N
MW308.32 g/mol
LogP-0.02
Rot. Bonds5

About 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3-benzodioxol-5-yl)ethanone

2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3-benzodioxol-5-yl)ethanone (PubChem CID 17344800) has the molecular formula C11H12N6O3S and a molecular weight of 308.32 g/mol. Its IUPAC name is 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3-benzodioxol-5-yl)ethanone.

Molecular Properties

Compound Name2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3-benzodioxol-5-yl)ethanone
PubChem CID17344800
Molecular FormulaC11H12N6O3S
Molecular Weight308.32 g/mol
Exact Mass308.07
IUPAC Name2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3-benzodioxol-5-yl)ethanone
SMILESNNc1nnc(SCC(=O)c2ccc3c(c2)OCO3)n1N
InChIInChI=1S/C11H12N6O3S/c12-14-10-15-16-11(17(10)13)21-4-7(18)6-1-2-8-9(3-6)20-5-19-8/h1-3H,4-5,12-13H2,(H,14,15)
InChIKeyLMQMTUDVWCJPMQ-UHFFFAOYSA-N
XLogP-0.02
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3-benzodioxol-5-yl)ethanone with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17446540
2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide
CID 17075064
1-(1,3-benzodioxol-5-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4812976
1-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17412072
2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide
CID 17075107
2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 17075090
3-N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 17075082
2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 17075060
2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butan-2-ylphenyl)acetamide
CID 17075093
1-(1,3-benzodioxol-5-yl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8917174
1-(1,3-benzodioxol-5-yl)-2-(1-propylimidazol-2-yl)sulfanylethanone
CID 51113568
1-(1,3-benzodioxol-5-yl)-2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2218934

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3-benzodioxol-5-yl)ethanone?
The IUPAC name of 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3-benzodioxol-5-yl)ethanone (CID 17344800) is 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3-benzodioxol-5-yl)ethanone.
What is the SMILES notation for 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3-benzodioxol-5-yl)ethanone?
The canonical SMILES for 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3-benzodioxol-5-yl)ethanone is NNc1nnc(SCC(=O)c2ccc3c(c2)OCO3)n1N.
What is the InChIKey of 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3-benzodioxol-5-yl)ethanone?
The InChIKey is LMQMTUDVWCJPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O3S/c12-14-10-15-16-11(17(10)13)21-4-7(18)6-1-2-8-9(3-6)20-5-19-8/h1-3H,4-5,12-13H2,(H,14,15).
What are the key properties of 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3-benzodioxol-5-yl)ethanone?
2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3-benzodioxol-5-yl)ethanone has a molecular weight of 308.32 g/mol, XLogP of -0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3-benzodioxol-5-yl)ethanone is sourced from PubChem (CID 17344800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).