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

C5H7N4O4S- — CID 174505906

IUPAC[(5-carboxy-2H-triazol-4-yl)-methylamino]methanesulfinate
SMILESCN(CS(=O)[O-])c1n[nH]nc1C(=O)O
InChIInChI=1S/C5H8N4O4S/c1-9(2-14(12)13)4-3(5(10)11)6-8-7-4/h2H2,1H3,(H,10,11)(H,12,13)(H,6,7,8)/p-1
InChIKeyMJRMHDQKGUYCTC-UHFFFAOYSA-M
MW219.20 g/mol
LogP-1.22
Rot. Bonds4

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

[(5-carboxy-2H-triazol-4-yl)-methylamino]methanesulfinate (PubChem CID 174505906) has the molecular formula C5H7N4O4S- and a molecular weight of 219.20 g/mol. Its IUPAC name is [(5-carboxy-2H-triazol-4-yl)-methylamino]methanesulfinate.

Molecular Properties

Compound Name[(5-carboxy-2H-triazol-4-yl)-methylamino]methanesulfinate
PubChem CID174505906
Molecular FormulaC5H7N4O4S-
Molecular Weight219.20 g/mol
Exact Mass219.02
IUPAC Name[(5-carboxy-2H-triazol-4-yl)-methylamino]methanesulfinate
SMILESCN(CS(=O)[O-])c1n[nH]nc1C(=O)O
InChIInChI=1S/C5H8N4O4S/c1-9(2-14(12)13)4-3(5(10)11)6-8-7-4/h2H2,1H3,(H,10,11)(H,12,13)(H,6,7,8)/p-1
InChIKeyMJRMHDQKGUYCTC-UHFFFAOYSA-M
XLogP-1.22
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 5-1.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-carboxy-2H-triazol-4-yl)-methylamino]methanesulfinate?
The IUPAC name of [(5-carboxy-2H-triazol-4-yl)-methylamino]methanesulfinate (CID 174505906) is [(5-carboxy-2H-triazol-4-yl)-methylamino]methanesulfinate.
What is the SMILES notation for [(5-carboxy-2H-triazol-4-yl)-methylamino]methanesulfinate?
The canonical SMILES for [(5-carboxy-2H-triazol-4-yl)-methylamino]methanesulfinate is CN(CS(=O)[O-])c1n[nH]nc1C(=O)O.
What is the InChIKey of [(5-carboxy-2H-triazol-4-yl)-methylamino]methanesulfinate?
The InChIKey is MJRMHDQKGUYCTC-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8N4O4S/c1-9(2-14(12)13)4-3(5(10)11)6-8-7-4/h2H2,1H3,(H,10,11)(H,12,13)(H,6,7,8)/p-1.
What are the key properties of [(5-carboxy-2H-triazol-4-yl)-methylamino]methanesulfinate?
[(5-carboxy-2H-triazol-4-yl)-methylamino]methanesulfinate has a molecular weight of 219.20 g/mol, XLogP of -1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-carboxy-2H-triazol-4-yl)-methylamino]methanesulfinate is sourced from PubChem (CID 174505906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).