[(4-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazole-1-carbonyl)amino] 2-(methylamino)benzenesulfinate

C12H15N5O4S2 — CID 59945479

IUPAC[(4-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazole-1-carbonyl)amino] 2-(methylamino)benzenesulfinate
SMILESCNc1ccccc1S(=O)ONC(=O)n1nc(SC)n(C)c1=O
InChIInChI=1S/C12H15N5O4S2/c1-13-8-6-4-5-7-9(8)23(20)21-15-10(18)17-12(19)16(2)11(14-17)22-3/h4-7,13H,1-3H3,(H,15,18)
InChIKeyXYFXJBIGJXSAEU-UHFFFAOYSA-N
MW357.42 g/mol
LogP0.56
Rot. Bonds5

About [(4-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazole-1-carbonyl)amino] 2-(methylamino)benzenesulfinate

[(4-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazole-1-carbonyl)amino] 2-(methylamino)benzenesulfinate (PubChem CID 59945479) has the molecular formula C12H15N5O4S2 and a molecular weight of 357.42 g/mol. Its IUPAC name is [(4-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazole-1-carbonyl)amino] 2-(methylamino)benzenesulfinate.

Molecular Properties

Compound Name[(4-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazole-1-carbonyl)amino] 2-(methylamino)benzenesulfinate
PubChem CID59945479
Molecular FormulaC12H15N5O4S2
Molecular Weight357.42 g/mol
Exact Mass357.06
IUPAC Name[(4-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazole-1-carbonyl)amino] 2-(methylamino)benzenesulfinate
SMILESCNc1ccccc1S(=O)ONC(=O)n1nc(SC)n(C)c1=O
InChIInChI=1S/C12H15N5O4S2/c1-13-8-6-4-5-7-9(8)23(20)21-15-10(18)17-12(19)16(2)11(14-17)22-3/h4-7,13H,1-3H3,(H,15,18)
InChIKeyXYFXJBIGJXSAEU-UHFFFAOYSA-N
XLogP0.56
TPSA107.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfinamoylbenzoate
CID 146572215
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CID 51140042
3-(dimethylamino)-4-methyl-N-(3-methyl-4-phenylbutan-2-yl)-5-oxo-1,2,4-triazole-1-carboxamide
CID 19011348
4-(methylamino)-N-(2-methylsulfanylphenyl)benzamide
CID 107643040
(1,3-dioxoisoindol-2-yl)methyl 2-(methylamino)benzoate
CID 16596143
methyl 2-methylsulfanylbenzimidazole-1-carboxylate
CID 595855
methyl 3-(2-methylsulfanyl-4-oxoquinazolin-3-yl)propanoate
CID 9066303
2-(aminomethoxy)-N-methylaniline
CID 68963769
bis(2-N-methylbenzene-1,2-diamine);sulfuric acid
CID 157216525
2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide
CID 46305379
N-(2-methylsulfanylphenyl)pyridine-4-carboxamide
CID 1244343
ethane;2-N-methylbenzene-1,2-diamine
CID 91146948

Frequently Asked Questions

What is the IUPAC name of [(4-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazole-1-carbonyl)amino] 2-(methylamino)benzenesulfinate?
The IUPAC name of [(4-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazole-1-carbonyl)amino] 2-(methylamino)benzenesulfinate (CID 59945479) is [(4-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazole-1-carbonyl)amino] 2-(methylamino)benzenesulfinate.
What is the SMILES notation for [(4-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazole-1-carbonyl)amino] 2-(methylamino)benzenesulfinate?
The canonical SMILES for [(4-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazole-1-carbonyl)amino] 2-(methylamino)benzenesulfinate is CNc1ccccc1S(=O)ONC(=O)n1nc(SC)n(C)c1=O.
What is the InChIKey of [(4-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazole-1-carbonyl)amino] 2-(methylamino)benzenesulfinate?
The InChIKey is XYFXJBIGJXSAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O4S2/c1-13-8-6-4-5-7-9(8)23(20)21-15-10(18)17-12(19)16(2)11(14-17)22-3/h4-7,13H,1-3H3,(H,15,18).
What are the key properties of [(4-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazole-1-carbonyl)amino] 2-(methylamino)benzenesulfinate?
[(4-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazole-1-carbonyl)amino] 2-(methylamino)benzenesulfinate has a molecular weight of 357.42 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazole-1-carbonyl)amino] 2-(methylamino)benzenesulfinate is sourced from PubChem (CID 59945479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).