2H-triazol-4-ylmethyl methanesulfonate

C4H7N3O3S — CID 54422311

IUPAC2H-triazol-4-ylmethyl methanesulfonate
SMILESCS(=O)(=O)OCc1cn[nH]n1
InChIInChI=1S/C4H7N3O3S/c1-11(8,9)10-3-4-2-5-7-6-4/h2H,3H2,1H3,(H,5,6,7)
InChIKeyWBRHWROQAHZKOU-UHFFFAOYSA-N
MW177.19 g/mol
LogP-0.72
Rot. Bonds3

About 2H-triazol-4-ylmethyl methanesulfonate

2H-triazol-4-ylmethyl methanesulfonate (PubChem CID 54422311) has the molecular formula C4H7N3O3S and a molecular weight of 177.19 g/mol. Its IUPAC name is 2H-triazol-4-ylmethyl methanesulfonate.

Molecular Properties

Compound Name2H-triazol-4-ylmethyl methanesulfonate
PubChem CID54422311
Molecular FormulaC4H7N3O3S
Molecular Weight177.19 g/mol
Exact Mass177.02
IUPAC Name2H-triazol-4-ylmethyl methanesulfonate
SMILESCS(=O)(=O)OCc1cn[nH]n1
InChIInChI=1S/C4H7N3O3S/c1-11(8,9)10-3-4-2-5-7-6-4/h2H,3H2,1H3,(H,5,6,7)
InChIKeyWBRHWROQAHZKOU-UHFFFAOYSA-N
XLogP-0.72
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.19
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2H-triazol-4-ylmethyl methanesulfonate?
The IUPAC name of 2H-triazol-4-ylmethyl methanesulfonate (CID 54422311) is 2H-triazol-4-ylmethyl methanesulfonate.
What is the SMILES notation for 2H-triazol-4-ylmethyl methanesulfonate?
The canonical SMILES for 2H-triazol-4-ylmethyl methanesulfonate is CS(=O)(=O)OCc1cn[nH]n1.
What is the InChIKey of 2H-triazol-4-ylmethyl methanesulfonate?
The InChIKey is WBRHWROQAHZKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3O3S/c1-11(8,9)10-3-4-2-5-7-6-4/h2H,3H2,1H3,(H,5,6,7).
What are the key properties of 2H-triazol-4-ylmethyl methanesulfonate?
2H-triazol-4-ylmethyl methanesulfonate has a molecular weight of 177.19 g/mol, XLogP of -0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-triazol-4-ylmethyl methanesulfonate is sourced from PubChem (CID 54422311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).