5-(chloromethyl)-1,2,4-triazolidin-3-one

C3H6ClN3O — CID 71650994

IUPAC5-(chloromethyl)-1,2,4-triazolidin-3-one
SMILESO=C1NNC(CCl)N1
InChIInChI=1S/C3H6ClN3O/c4-1-2-5-3(8)7-6-2/h2,6H,1H2,(H2,5,7,8)
InChIKeyNUTGSJMIXFRLCD-UHFFFAOYSA-N
MW135.55 g/mol
LogP-0.63
Rot. Bonds1

About 5-(chloromethyl)-1,2,4-triazolidin-3-one

5-(chloromethyl)-1,2,4-triazolidin-3-one (PubChem CID 71650994) has the molecular formula C3H6ClN3O and a molecular weight of 135.55 g/mol. Its IUPAC name is 5-(chloromethyl)-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name5-(chloromethyl)-1,2,4-triazolidin-3-one
PubChem CID71650994
Molecular FormulaC3H6ClN3O
Molecular Weight135.55 g/mol
Exact Mass135.02
IUPAC Name5-(chloromethyl)-1,2,4-triazolidin-3-one
SMILESO=C1NNC(CCl)N1
InChIInChI=1S/C3H6ClN3O/c4-1-2-5-3(8)7-6-2/h2,6H,1H2,(H2,5,7,8)
InChIKeyNUTGSJMIXFRLCD-UHFFFAOYSA-N
XLogP-0.63
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.55
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1,2,4-triazolidin-3-one?
The IUPAC name of 5-(chloromethyl)-1,2,4-triazolidin-3-one (CID 71650994) is 5-(chloromethyl)-1,2,4-triazolidin-3-one.
What is the SMILES notation for 5-(chloromethyl)-1,2,4-triazolidin-3-one?
The canonical SMILES for 5-(chloromethyl)-1,2,4-triazolidin-3-one is O=C1NNC(CCl)N1.
What is the InChIKey of 5-(chloromethyl)-1,2,4-triazolidin-3-one?
The InChIKey is NUTGSJMIXFRLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6ClN3O/c4-1-2-5-3(8)7-6-2/h2,6H,1H2,(H2,5,7,8).
What are the key properties of 5-(chloromethyl)-1,2,4-triazolidin-3-one?
5-(chloromethyl)-1,2,4-triazolidin-3-one has a molecular weight of 135.55 g/mol, XLogP of -0.63, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1,2,4-triazolidin-3-one is sourced from PubChem (CID 71650994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).