3-(4-propyltriazol-1-yl)propyl sulfite

C8H14N3O3S- — CID 139211405

IUPAC3-(4-propyltriazol-1-yl)propyl sulfite
SMILESCCCc1cn(CCCOS(=O)[O-])nn1
InChIInChI=1S/C8H15N3O3S/c1-2-4-8-7-11(10-9-8)5-3-6-14-15(12)13/h7H,2-6H2,1H3,(H,12,13)/p-1
InChIKeyMTUJXUOTTFRXCF-UHFFFAOYSA-M
MW232.28 g/mol
LogP0.43
Rot. Bonds7

About 3-(4-propyltriazol-1-yl)propyl sulfite

3-(4-propyltriazol-1-yl)propyl sulfite (PubChem CID 139211405) has the molecular formula C8H14N3O3S- and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-(4-propyltriazol-1-yl)propyl sulfite.

Molecular Properties

Compound Name3-(4-propyltriazol-1-yl)propyl sulfite
PubChem CID139211405
Molecular FormulaC8H14N3O3S-
Molecular Weight232.28 g/mol
Exact Mass232.08
IUPAC Name3-(4-propyltriazol-1-yl)propyl sulfite
SMILESCCCc1cn(CCCOS(=O)[O-])nn1
InChIInChI=1S/C8H15N3O3S/c1-2-4-8-7-11(10-9-8)5-3-6-14-15(12)13/h7H,2-6H2,1H3,(H,12,13)/p-1
InChIKeyMTUJXUOTTFRXCF-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(4-propyltriazol-1-yl)acetate
CID 71590833
Ethyl 3-(4-octyltriazol-1-yl)propanoate
CID 129909227
1-(1-(propan-2-yl)-1H-1,2,3-triazol-4-yl)propan-2-ol
CID 131631980
1,4-Di(n-butyl)-1,2,3-triazole
CID 18994978
3,5-Dipentyl triazole
CID 23269501
1-Butyl-4-propyl-triazole
CID 68680561
1-Ethyl-4-pentyltriazole
CID 68686204
4-Pentyl-1-propyltriazole
CID 69281397
4-Butyl-1-octyltriazole
CID 102039662
1,4-Dihexyl-1,2,3-triazole
CID 102075505
4-Butyl-1-prop-2-enyltriazole
CID 123759823
1-Prop-2-enyl-4-propyltriazole
CID 134857990

Frequently Asked Questions

What is the IUPAC name of 3-(4-propyltriazol-1-yl)propyl sulfite?
The IUPAC name of 3-(4-propyltriazol-1-yl)propyl sulfite (CID 139211405) is 3-(4-propyltriazol-1-yl)propyl sulfite.
What is the SMILES notation for 3-(4-propyltriazol-1-yl)propyl sulfite?
The canonical SMILES for 3-(4-propyltriazol-1-yl)propyl sulfite is CCCc1cn(CCCOS(=O)[O-])nn1.
What is the InChIKey of 3-(4-propyltriazol-1-yl)propyl sulfite?
The InChIKey is MTUJXUOTTFRXCF-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N3O3S/c1-2-4-8-7-11(10-9-8)5-3-6-14-15(12)13/h7H,2-6H2,1H3,(H,12,13)/p-1.
What are the key properties of 3-(4-propyltriazol-1-yl)propyl sulfite?
3-(4-propyltriazol-1-yl)propyl 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 3-(4-propyltriazol-1-yl)propyl sulfite is sourced from PubChem (CID 139211405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).