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

C7H12N3O3S- — CID 139211395

IUPAC2-(4-propyltriazol-1-yl)ethyl sulfite
SMILESCCCc1cn(CCOS(=O)[O-])nn1
InChIInChI=1S/C7H13N3O3S/c1-2-3-7-6-10(9-8-7)4-5-13-14(11)12/h6H,2-5H2,1H3,(H,11,12)/p-1
InChIKeyPIWFSWVBGOGCJT-UHFFFAOYSA-M
MW218.26 g/mol
LogP0.04
Rot. Bonds6

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

2-(4-propyltriazol-1-yl)ethyl sulfite (PubChem CID 139211395) has the molecular formula C7H12N3O3S- and a molecular weight of 218.26 g/mol. Its IUPAC name is 2-(4-propyltriazol-1-yl)ethyl sulfite.

Molecular Properties

Compound Name2-(4-propyltriazol-1-yl)ethyl sulfite
PubChem CID139211395
Molecular FormulaC7H12N3O3S-
Molecular Weight218.26 g/mol
Exact Mass218.06
IUPAC Name2-(4-propyltriazol-1-yl)ethyl sulfite
SMILESCCCc1cn(CCOS(=O)[O-])nn1
InChIInChI=1S/C7H13N3O3S/c1-2-3-7-6-10(9-8-7)4-5-13-14(11)12/h6H,2-5H2,1H3,(H,11,12)/p-1
InChIKeyPIWFSWVBGOGCJT-UHFFFAOYSA-M
XLogP0.04
TPSA80.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(4-propyltriazol-1-yl)acetate
CID 71590833
1-(4-Butyltriazol-1-yl)hex-5-en-2-ol
CID 56649156
1,4-Di(n-butyl)-1,2,3-triazole
CID 18994978
Ethyl 2-(4-butyl-1H-1,2,3-triazol-1-yl)acetate
CID 49835970
1-Butyl-4-propyl-triazole
CID 68680561
1-Ethyl-4-(3-fluoropropyl)triazole
CID 68256604
4-(3-Fluoropropyl)-1-methyltriazole
CID 117906317
2-[4-(3-Fluoropropyl)triazol-1-yl]acetaldehyde
CID 122634178
4-(2-Fluoroethyl)-1-(1-methoxypropan-2-yl)triazole
CID 142603446
4-(3-Fluoropropyl)-1-propyltriazole
CID 153601077
1-Ethenyl-4-propyltriazole
CID 101518476
2-(4-Butyl-1h-1,2,3-triazol-1-yl)ethane-1,1-diol
CID 134693282

Frequently Asked Questions

What is the IUPAC name of 2-(4-propyltriazol-1-yl)ethyl sulfite?
The IUPAC name of 2-(4-propyltriazol-1-yl)ethyl sulfite (CID 139211395) is 2-(4-propyltriazol-1-yl)ethyl sulfite.
What is the SMILES notation for 2-(4-propyltriazol-1-yl)ethyl sulfite?
The canonical SMILES for 2-(4-propyltriazol-1-yl)ethyl sulfite is CCCc1cn(CCOS(=O)[O-])nn1.
What is the InChIKey of 2-(4-propyltriazol-1-yl)ethyl sulfite?
The InChIKey is PIWFSWVBGOGCJT-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13N3O3S/c1-2-3-7-6-10(9-8-7)4-5-13-14(11)12/h6H,2-5H2,1H3,(H,11,12)/p-1.
What are the key properties of 2-(4-propyltriazol-1-yl)ethyl sulfite?
2-(4-propyltriazol-1-yl)ethyl sulfite has a molecular weight of 218.26 g/mol, XLogP of 0.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propyltriazol-1-yl)ethyl sulfite is sourced from PubChem (CID 139211395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).