2-[4-(methoxymethyl)triazol-1-yl]ethyl sulfite

C6H10N3O4S- — CID 139211401

IUPAC2-[4-(methoxymethyl)triazol-1-yl]ethyl sulfite
SMILESCOCc1cn(CCOS(=O)[O-])nn1
InChIInChI=1S/C6H11N3O4S/c1-12-5-6-4-9(8-7-6)2-3-13-14(10)11/h4H,2-3,5H2,1H3,(H,10,11)/p-1
InChIKeyDXIPBVSLAYBQQS-UHFFFAOYSA-M
MW220.23 g/mol
LogP-0.76
Rot. Bonds6

About 2-[4-(methoxymethyl)triazol-1-yl]ethyl sulfite

2-[4-(methoxymethyl)triazol-1-yl]ethyl sulfite (PubChem CID 139211401) has the molecular formula C6H10N3O4S- and a molecular weight of 220.23 g/mol. Its IUPAC name is 2-[4-(methoxymethyl)triazol-1-yl]ethyl sulfite.

Molecular Properties

Compound Name2-[4-(methoxymethyl)triazol-1-yl]ethyl sulfite
PubChem CID139211401
Molecular FormulaC6H10N3O4S-
Molecular Weight220.23 g/mol
Exact Mass220.04
IUPAC Name2-[4-(methoxymethyl)triazol-1-yl]ethyl sulfite
SMILESCOCc1cn(CCOS(=O)[O-])nn1
InChIInChI=1S/C6H11N3O4S/c1-12-5-6-4-9(8-7-6)2-3-13-14(10)11/h4H,2-3,5H2,1H3,(H,10,11)/p-1
InChIKeyDXIPBVSLAYBQQS-UHFFFAOYSA-M
XLogP-0.76
TPSA89.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 5-0.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(methoxymethyl)triazol-1-yl]ethyl sulfite?
The IUPAC name of 2-[4-(methoxymethyl)triazol-1-yl]ethyl sulfite (CID 139211401) is 2-[4-(methoxymethyl)triazol-1-yl]ethyl sulfite.
What is the SMILES notation for 2-[4-(methoxymethyl)triazol-1-yl]ethyl sulfite?
The canonical SMILES for 2-[4-(methoxymethyl)triazol-1-yl]ethyl sulfite is COCc1cn(CCOS(=O)[O-])nn1.
What is the InChIKey of 2-[4-(methoxymethyl)triazol-1-yl]ethyl sulfite?
The InChIKey is DXIPBVSLAYBQQS-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11N3O4S/c1-12-5-6-4-9(8-7-6)2-3-13-14(10)11/h4H,2-3,5H2,1H3,(H,10,11)/p-1.
What are the key properties of 2-[4-(methoxymethyl)triazol-1-yl]ethyl sulfite?
2-[4-(methoxymethyl)triazol-1-yl]ethyl sulfite has a molecular weight of 220.23 g/mol, XLogP of -0.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methoxymethyl)triazol-1-yl]ethyl sulfite is sourced from PubChem (CID 139211401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).