[(5-methoxycarbonyl-2H-triazol-4-yl)-methylamino]methanesulfinic acid

C6H10N4O4S — CID 174520020

IUPAC[(5-methoxycarbonyl-2H-triazol-4-yl)-methylamino]methanesulfinic acid
SMILESCOC(=O)c1n[nH]nc1N(C)CS(=O)O
InChIInChI=1S/C6H10N4O4S/c1-10(3-15(12)13)5-4(6(11)14-2)7-9-8-5/h3H2,1-2H3,(H,12,13)(H,7,8,9)
InChIKeyMXUNCEXMMILFJG-UHFFFAOYSA-N
MW234.24 g/mol
LogP-0.79
Rot. Bonds4

About [(5-methoxycarbonyl-2H-triazol-4-yl)-methylamino]methanesulfinic acid

[(5-methoxycarbonyl-2H-triazol-4-yl)-methylamino]methanesulfinic acid (PubChem CID 174520020) has the molecular formula C6H10N4O4S and a molecular weight of 234.24 g/mol. Its IUPAC name is [(5-methoxycarbonyl-2H-triazol-4-yl)-methylamino]methanesulfinic acid.

Molecular Properties

Compound Name[(5-methoxycarbonyl-2H-triazol-4-yl)-methylamino]methanesulfinic acid
PubChem CID174520020
Molecular FormulaC6H10N4O4S
Molecular Weight234.24 g/mol
Exact Mass234.04
IUPAC Name[(5-methoxycarbonyl-2H-triazol-4-yl)-methylamino]methanesulfinic acid
SMILESCOC(=O)c1n[nH]nc1N(C)CS(=O)O
InChIInChI=1S/C6H10N4O4S/c1-10(3-15(12)13)5-4(6(11)14-2)7-9-8-5/h3H2,1-2H3,(H,12,13)(H,7,8,9)
InChIKeyMXUNCEXMMILFJG-UHFFFAOYSA-N
XLogP-0.79
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[methyl(methylsulfonyl)amino]-2H-triazole-4-carboxylate
CID 67215267
5-methoxycarbonyl-2H-triazole-4-carboxylic acid
CID 12998517
methyl 5-(methylcarbamoyl)-2H-triazole-4-carboxylate
CID 146299699
(3-methoxycarbonyl-N-methylanilino)methanesulfinic acid
CID 174509231
methyl 5-(1-pyrazol-1-ylethyl)-2H-triazole-4-carboxylate
CID 165467048
methyl 5-(1,3-oxazol-4-yl)-2H-triazole-4-carboxylate
CID 165462312
methyl 5-(1H-imidazol-2-yl)-2H-triazole-4-carboxylate
CID 165467047
methyl 5-(3,4-dimethylphenyl)-2H-triazole-4-carboxylate
CID 121003420
methyl 5-(3-methylcyclohexyl)-2H-triazole-4-carboxylate
CID 165462300
dimethyl 1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxylate
CID 5358294
dimethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404197
methyl 4-chloro-5-(chloromethyl)-1H-pyrazole-3-carboxylate
CID 82395221

Frequently Asked Questions

What is the IUPAC name of [(5-methoxycarbonyl-2H-triazol-4-yl)-methylamino]methanesulfinic acid?
The IUPAC name of [(5-methoxycarbonyl-2H-triazol-4-yl)-methylamino]methanesulfinic acid (CID 174520020) is [(5-methoxycarbonyl-2H-triazol-4-yl)-methylamino]methanesulfinic acid.
What is the SMILES notation for [(5-methoxycarbonyl-2H-triazol-4-yl)-methylamino]methanesulfinic acid?
The canonical SMILES for [(5-methoxycarbonyl-2H-triazol-4-yl)-methylamino]methanesulfinic acid is COC(=O)c1n[nH]nc1N(C)CS(=O)O.
What is the InChIKey of [(5-methoxycarbonyl-2H-triazol-4-yl)-methylamino]methanesulfinic acid?
The InChIKey is MXUNCEXMMILFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O4S/c1-10(3-15(12)13)5-4(6(11)14-2)7-9-8-5/h3H2,1-2H3,(H,12,13)(H,7,8,9).
What are the key properties of [(5-methoxycarbonyl-2H-triazol-4-yl)-methylamino]methanesulfinic acid?
[(5-methoxycarbonyl-2H-triazol-4-yl)-methylamino]methanesulfinic acid has a molecular weight of 234.24 g/mol, XLogP of -0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-methoxycarbonyl-2H-triazol-4-yl)-methylamino]methanesulfinic acid is sourced from PubChem (CID 174520020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).