methyl (3-aminotriazol-4-yl)methanesulfonate

C4H8N4O3S — CID 91053528

IUPACmethyl (3-aminotriazol-4-yl)methanesulfonate
SMILESCOS(=O)(=O)Cc1cnnn1N
InChIInChI=1S/C4H8N4O3S/c1-11-12(9,10)3-4-2-6-7-8(4)5/h2H,3,5H2,1H3
InChIKeyMXAAROLLFSBIJX-UHFFFAOYSA-N
MW192.20 g/mol
LogP-1.53
Rot. Bonds3

About methyl (3-aminotriazol-4-yl)methanesulfonate

methyl (3-aminotriazol-4-yl)methanesulfonate (PubChem CID 91053528) has the molecular formula C4H8N4O3S and a molecular weight of 192.20 g/mol. Its IUPAC name is methyl (3-aminotriazol-4-yl)methanesulfonate.

Molecular Properties

Compound Namemethyl (3-aminotriazol-4-yl)methanesulfonate
PubChem CID91053528
Molecular FormulaC4H8N4O3S
Molecular Weight192.20 g/mol
Exact Mass192.03
IUPAC Namemethyl (3-aminotriazol-4-yl)methanesulfonate
SMILESCOS(=O)(=O)Cc1cnnn1N
InChIInChI=1S/C4H8N4O3S/c1-11-12(9,10)3-4-2-6-7-8(4)5/h2H,3,5H2,1H3
InChIKeyMXAAROLLFSBIJX-UHFFFAOYSA-N
XLogP-1.53
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.20
LogP ≤ 5-1.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3-aminotriazol-4-yl)methanesulfonate?
The IUPAC name of methyl (3-aminotriazol-4-yl)methanesulfonate (CID 91053528) is methyl (3-aminotriazol-4-yl)methanesulfonate.
What is the SMILES notation for methyl (3-aminotriazol-4-yl)methanesulfonate?
The canonical SMILES for methyl (3-aminotriazol-4-yl)methanesulfonate is COS(=O)(=O)Cc1cnnn1N.
What is the InChIKey of methyl (3-aminotriazol-4-yl)methanesulfonate?
The InChIKey is MXAAROLLFSBIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N4O3S/c1-11-12(9,10)3-4-2-6-7-8(4)5/h2H,3,5H2,1H3.
What are the key properties of methyl (3-aminotriazol-4-yl)methanesulfonate?
methyl (3-aminotriazol-4-yl)methanesulfonate has a molecular weight of 192.20 g/mol, XLogP of -1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3-aminotriazol-4-yl)methanesulfonate is sourced from PubChem (CID 91053528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).