aminomethyl 1,3,5-triazine-2-sulfonate

C4H6N4O3S — CID 174772001

IUPACaminomethyl 1,3,5-triazine-2-sulfonate
SMILESNCOS(=O)(=O)c1ncncn1
InChIInChI=1S/C4H6N4O3S/c5-1-11-12(9,10)4-7-2-6-3-8-4/h2-3H,1,5H2
InChIKeyMUOCPCGTJWGKDW-UHFFFAOYSA-N
MW190.18 g/mol
LogP-1.51
Rot. Bonds3

About aminomethyl 1,3,5-triazine-2-sulfonate

aminomethyl 1,3,5-triazine-2-sulfonate (PubChem CID 174772001) has the molecular formula C4H6N4O3S and a molecular weight of 190.18 g/mol. Its IUPAC name is aminomethyl 1,3,5-triazine-2-sulfonate.

Molecular Properties

Compound Nameaminomethyl 1,3,5-triazine-2-sulfonate
PubChem CID174772001
Molecular FormulaC4H6N4O3S
Molecular Weight190.18 g/mol
Exact Mass190.02
IUPAC Nameaminomethyl 1,3,5-triazine-2-sulfonate
SMILESNCOS(=O)(=O)c1ncncn1
InChIInChI=1S/C4H6N4O3S/c5-1-11-12(9,10)4-7-2-6-3-8-4/h2-3H,1,5H2
InChIKeyMUOCPCGTJWGKDW-UHFFFAOYSA-N
XLogP-1.51
TPSA108.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.18
LogP ≤ 5-1.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1,3,5-Triazin-2-ylsulfonylurea
CID 54012525
4-Amino-1,3,5-triazine-2-sulfonic acid
CID 15608174
1,3,5-Triazine-2-sulfonamide
CID 20026162
N-(4-sulfamoyl-1,3,5-triazin-2-yl)formamide
CID 54114751
4-(Diaminomethylideneamino)-1,3,5-triazine-2-sulfinate
CID 56630131
Amino 1,3,5-triazine-2-sulfonate
CID 57283303
N-(1,3,5-triazin-2-ylsulfonyl)formamide
CID 173146461
2-[Carbamoyl(sulfinato)sulfamoyl]-1,3,5-triazine
CID 175594396
4-(Diaminomethylideneamino)-1,3,5-triazine-2-sulfinic acid
CID 56630132

Frequently Asked Questions

What is the IUPAC name of aminomethyl 1,3,5-triazine-2-sulfonate?
The IUPAC name of aminomethyl 1,3,5-triazine-2-sulfonate (CID 174772001) is aminomethyl 1,3,5-triazine-2-sulfonate.
What is the SMILES notation for aminomethyl 1,3,5-triazine-2-sulfonate?
The canonical SMILES for aminomethyl 1,3,5-triazine-2-sulfonate is NCOS(=O)(=O)c1ncncn1.
What is the InChIKey of aminomethyl 1,3,5-triazine-2-sulfonate?
The InChIKey is MUOCPCGTJWGKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4O3S/c5-1-11-12(9,10)4-7-2-6-3-8-4/h2-3H,1,5H2.
What are the key properties of aminomethyl 1,3,5-triazine-2-sulfonate?
aminomethyl 1,3,5-triazine-2-sulfonate has a molecular weight of 190.18 g/mol, XLogP of -1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethyl 1,3,5-triazine-2-sulfonate is sourced from PubChem (CID 174772001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).