3-[4-(hydroxymethyl)triazol-1-yl]propyl sulfite

C6H10N3O4S- — CID 139211409

IUPAC3-[4-(hydroxymethyl)triazol-1-yl]propyl sulfite
SMILESO=S([O-])OCCCn1cc(CO)nn1
InChIInChI=1S/C6H11N3O4S/c10-5-6-4-9(8-7-6)2-1-3-13-14(11)12/h4,10H,1-3,5H2,(H,11,12)/p-1
InChIKeyIOSXFBZTXCFQJK-UHFFFAOYSA-M
MW220.23 g/mol
LogP-1.03
Rot. Bonds6

About 3-[4-(hydroxymethyl)triazol-1-yl]propyl sulfite

3-[4-(hydroxymethyl)triazol-1-yl]propyl sulfite (PubChem CID 139211409) has the molecular formula C6H10N3O4S- and a molecular weight of 220.23 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)triazol-1-yl]propyl sulfite.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)triazol-1-yl]propyl sulfite
PubChem CID139211409
Molecular FormulaC6H10N3O4S-
Molecular Weight220.23 g/mol
Exact Mass220.04
IUPAC Name3-[4-(hydroxymethyl)triazol-1-yl]propyl sulfite
SMILESO=S([O-])OCCCn1cc(CO)nn1
InChIInChI=1S/C6H11N3O4S/c10-5-6-4-9(8-7-6)2-1-3-13-14(11)12/h4,10H,1-3,5H2,(H,11,12)/p-1
InChIKeyIOSXFBZTXCFQJK-UHFFFAOYSA-M
XLogP-1.03
TPSA100.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 5-1.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)triazol-1-yl]propyl sulfite?
The IUPAC name of 3-[4-(hydroxymethyl)triazol-1-yl]propyl sulfite (CID 139211409) is 3-[4-(hydroxymethyl)triazol-1-yl]propyl sulfite.
What is the SMILES notation for 3-[4-(hydroxymethyl)triazol-1-yl]propyl sulfite?
The canonical SMILES for 3-[4-(hydroxymethyl)triazol-1-yl]propyl sulfite is O=S([O-])OCCCn1cc(CO)nn1.
What is the InChIKey of 3-[4-(hydroxymethyl)triazol-1-yl]propyl sulfite?
The InChIKey is IOSXFBZTXCFQJK-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11N3O4S/c10-5-6-4-9(8-7-6)2-1-3-13-14(11)12/h4,10H,1-3,5H2,(H,11,12)/p-1.
What are the key properties of 3-[4-(hydroxymethyl)triazol-1-yl]propyl sulfite?
3-[4-(hydroxymethyl)triazol-1-yl]propyl sulfite has a molecular weight of 220.23 g/mol, XLogP of -1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)triazol-1-yl]propyl sulfite is sourced from PubChem (CID 139211409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).