2-(triazol-1-yl)ethyl sulfite

C4H6N3O3S- — CID 139211393

IUPAC2-(triazol-1-yl)ethyl sulfite
SMILESO=S([O-])OCCn1ccnn1
InChIInChI=1S/C4H7N3O3S/c8-11(9)10-4-3-7-2-1-5-6-7/h1-2H,3-4H2,(H,8,9)/p-1
InChIKeyBDUUQGZXHAWPTE-UHFFFAOYSA-M
MW176.18 g/mol
LogP-0.91
Rot. Bonds4

About 2-(triazol-1-yl)ethyl sulfite

2-(triazol-1-yl)ethyl sulfite (PubChem CID 139211393) has the molecular formula C4H6N3O3S- and a molecular weight of 176.18 g/mol. Its IUPAC name is 2-(triazol-1-yl)ethyl sulfite.

Molecular Properties

Compound Name2-(triazol-1-yl)ethyl sulfite
PubChem CID139211393
Molecular FormulaC4H6N3O3S-
Molecular Weight176.18 g/mol
Exact Mass176.01
IUPAC Name2-(triazol-1-yl)ethyl sulfite
SMILESO=S([O-])OCCn1ccnn1
InChIInChI=1S/C4H7N3O3S/c8-11(9)10-4-3-7-2-1-5-6-7/h1-2H,3-4H2,(H,8,9)/p-1
InChIKeyBDUUQGZXHAWPTE-UHFFFAOYSA-M
XLogP-0.91
TPSA80.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 5-0.91
H-Bond Donors ≤ 50
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 2-(triazol-1-yl)ethyl sulfite?
The IUPAC name of 2-(triazol-1-yl)ethyl sulfite (CID 139211393) is 2-(triazol-1-yl)ethyl sulfite.
What is the SMILES notation for 2-(triazol-1-yl)ethyl sulfite?
The canonical SMILES for 2-(triazol-1-yl)ethyl sulfite is O=S([O-])OCCn1ccnn1.
What is the InChIKey of 2-(triazol-1-yl)ethyl sulfite?
The InChIKey is BDUUQGZXHAWPTE-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H7N3O3S/c8-11(9)10-4-3-7-2-1-5-6-7/h1-2H,3-4H2,(H,8,9)/p-1.
What are the key properties of 2-(triazol-1-yl)ethyl sulfite?
2-(triazol-1-yl)ethyl sulfite has a molecular weight of 176.18 g/mol, XLogP of -0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(triazol-1-yl)ethyl sulfite is sourced from PubChem (CID 139211393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).