1,2,4-triazin-3-yl methanesulfonate

C4H5N3O3S — CID 87457072

IUPAC1,2,4-triazin-3-yl methanesulfonate
SMILESCS(=O)(=O)Oc1nccnn1
InChIInChI=1S/C4H5N3O3S/c1-11(8,9)10-4-5-2-3-6-7-4/h2-3H,1H3
InChIKeyRTHJVGKNGHMTNT-UHFFFAOYSA-N
MW175.17 g/mol
LogP-0.79
Rot. Bonds2

About 1,2,4-triazin-3-yl methanesulfonate

1,2,4-triazin-3-yl methanesulfonate (PubChem CID 87457072) has the molecular formula C4H5N3O3S and a molecular weight of 175.17 g/mol. Its IUPAC name is 1,2,4-triazin-3-yl methanesulfonate.

Molecular Properties

Compound Name1,2,4-triazin-3-yl methanesulfonate
PubChem CID87457072
Molecular FormulaC4H5N3O3S
Molecular Weight175.17 g/mol
Exact Mass175.01
IUPAC Name1,2,4-triazin-3-yl methanesulfonate
SMILESCS(=O)(=O)Oc1nccnn1
InChIInChI=1S/C4H5N3O3S/c1-11(8,9)10-4-5-2-3-6-7-4/h2-3H,1H3
InChIKeyRTHJVGKNGHMTNT-UHFFFAOYSA-N
XLogP-0.79
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.17
LogP ≤ 5-0.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1,2,4-triazin-3-yl methanesulfonate?
The IUPAC name of 1,2,4-triazin-3-yl methanesulfonate (CID 87457072) is 1,2,4-triazin-3-yl methanesulfonate.
What is the SMILES notation for 1,2,4-triazin-3-yl methanesulfonate?
The canonical SMILES for 1,2,4-triazin-3-yl methanesulfonate is CS(=O)(=O)Oc1nccnn1.
What is the InChIKey of 1,2,4-triazin-3-yl methanesulfonate?
The InChIKey is RTHJVGKNGHMTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O3S/c1-11(8,9)10-4-5-2-3-6-7-4/h2-3H,1H3.
What are the key properties of 1,2,4-triazin-3-yl methanesulfonate?
1,2,4-triazin-3-yl methanesulfonate has a molecular weight of 175.17 g/mol, XLogP of -0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-triazin-3-yl methanesulfonate is sourced from PubChem (CID 87457072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).