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

C6H9N4O4S- — CID 174520019

IUPAC[(5-methoxycarbonyl-2H-triazol-4-yl)-methylamino]methanesulfinate
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)/p-1
InChIKeyMXUNCEXMMILFJG-UHFFFAOYSA-M
MW233.23 g/mol
LogP-1.14
Rot. Bonds4

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

[(5-methoxycarbonyl-2H-triazol-4-yl)-methylamino]methanesulfinate (PubChem CID 174520019) has the molecular formula C6H9N4O4S- and a molecular weight of 233.23 g/mol. Its IUPAC name is [(5-methoxycarbonyl-2H-triazol-4-yl)-methylamino]methanesulfinate.

Molecular Properties

Compound Name[(5-methoxycarbonyl-2H-triazol-4-yl)-methylamino]methanesulfinate
PubChem CID174520019
Molecular FormulaC6H9N4O4S-
Molecular Weight233.23 g/mol
Exact Mass233.03
IUPAC Name[(5-methoxycarbonyl-2H-triazol-4-yl)-methylamino]methanesulfinate
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)/p-1
InChIKeyMXUNCEXMMILFJG-UHFFFAOYSA-M
XLogP-1.14
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5-methoxycarbonyl-2H-triazol-4-yl)-methylamino]methanesulfinate?
The IUPAC name of [(5-methoxycarbonyl-2H-triazol-4-yl)-methylamino]methanesulfinate (CID 174520019) is [(5-methoxycarbonyl-2H-triazol-4-yl)-methylamino]methanesulfinate.
What is the SMILES notation for [(5-methoxycarbonyl-2H-triazol-4-yl)-methylamino]methanesulfinate?
The canonical SMILES for [(5-methoxycarbonyl-2H-triazol-4-yl)-methylamino]methanesulfinate is COC(=O)c1n[nH]nc1N(C)CS(=O)[O-].
What is the InChIKey of [(5-methoxycarbonyl-2H-triazol-4-yl)-methylamino]methanesulfinate?
The InChIKey is MXUNCEXMMILFJG-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of [(5-methoxycarbonyl-2H-triazol-4-yl)-methylamino]methanesulfinate?
[(5-methoxycarbonyl-2H-triazol-4-yl)-methylamino]methanesulfinate has a molecular weight of 233.23 g/mol, XLogP of -1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-methoxycarbonyl-2H-triazol-4-yl)-methylamino]methanesulfinate is sourced from PubChem (CID 174520019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).