2-(4-butyltriazol-1-yl)ethyl sulfite

C8H14N3O3S- — CID 139211397

IUPAC2-(4-butyltriazol-1-yl)ethyl sulfite
SMILESCCCCc1cn(CCOS(=O)[O-])nn1
InChIInChI=1S/C8H15N3O3S/c1-2-3-4-8-7-11(10-9-8)5-6-14-15(12)13/h7H,2-6H2,1H3,(H,12,13)/p-1
InChIKeyPUJRKGZHGJYOCE-UHFFFAOYSA-M
MW232.28 g/mol
LogP0.43
Rot. Bonds7

About 2-(4-butyltriazol-1-yl)ethyl sulfite

2-(4-butyltriazol-1-yl)ethyl sulfite (PubChem CID 139211397) has the molecular formula C8H14N3O3S- and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-(4-butyltriazol-1-yl)ethyl sulfite.

Molecular Properties

Compound Name2-(4-butyltriazol-1-yl)ethyl sulfite
PubChem CID139211397
Molecular FormulaC8H14N3O3S-
Molecular Weight232.28 g/mol
Exact Mass232.08
IUPAC Name2-(4-butyltriazol-1-yl)ethyl sulfite
SMILESCCCCc1cn(CCOS(=O)[O-])nn1
InChIInChI=1S/C8H15N3O3S/c1-2-3-4-8-7-11(10-9-8)5-6-14-15(12)13/h7H,2-6H2,1H3,(H,12,13)/p-1
InChIKeyPUJRKGZHGJYOCE-UHFFFAOYSA-M
XLogP0.43
TPSA80.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.43
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-(4-butyltriazol-1-yl)ethyl sulfite?
The IUPAC name of 2-(4-butyltriazol-1-yl)ethyl sulfite (CID 139211397) is 2-(4-butyltriazol-1-yl)ethyl sulfite.
What is the SMILES notation for 2-(4-butyltriazol-1-yl)ethyl sulfite?
The canonical SMILES for 2-(4-butyltriazol-1-yl)ethyl sulfite is CCCCc1cn(CCOS(=O)[O-])nn1.
What is the InChIKey of 2-(4-butyltriazol-1-yl)ethyl sulfite?
The InChIKey is PUJRKGZHGJYOCE-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N3O3S/c1-2-3-4-8-7-11(10-9-8)5-6-14-15(12)13/h7H,2-6H2,1H3,(H,12,13)/p-1.
What are the key properties of 2-(4-butyltriazol-1-yl)ethyl sulfite?
2-(4-butyltriazol-1-yl)ethyl sulfite has a molecular weight of 232.28 g/mol, XLogP of 0.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butyltriazol-1-yl)ethyl sulfite is sourced from PubChem (CID 139211397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).