5,5-dichloro-4H-1,2,4-triazol-3-one

C2HCl2N3O — CID 101365406

IUPAC5,5-dichloro-4H-1,2,4-triazol-3-one
SMILESO=C1N=NC(Cl)(Cl)N1
InChIInChI=1S/C2HCl2N3O/c3-2(4)5-1(8)6-7-2/h(H,5,8)
InChIKeyBXHJVNNOYQGINE-UHFFFAOYSA-N
MW153.96 g/mol
LogP1.25
Rot. Bonds

About 5,5-dichloro-4H-1,2,4-triazol-3-one

5,5-dichloro-4H-1,2,4-triazol-3-one (PubChem CID 101365406) has the molecular formula C2HCl2N3O and a molecular weight of 153.96 g/mol. Its IUPAC name is 5,5-dichloro-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5,5-dichloro-4H-1,2,4-triazol-3-one
PubChem CID101365406
Molecular FormulaC2HCl2N3O
Molecular Weight153.96 g/mol
Exact Mass152.95
IUPAC Name5,5-dichloro-4H-1,2,4-triazol-3-one
SMILESO=C1N=NC(Cl)(Cl)N1
InChIInChI=1S/C2HCl2N3O/c3-2(4)5-1(8)6-7-2/h(H,5,8)
InChIKeyBXHJVNNOYQGINE-UHFFFAOYSA-N
XLogP1.25
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.96
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dichloro-4H-1,2,4-triazol-3-one?
The IUPAC name of 5,5-dichloro-4H-1,2,4-triazol-3-one (CID 101365406) is 5,5-dichloro-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5,5-dichloro-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5,5-dichloro-4H-1,2,4-triazol-3-one is O=C1N=NC(Cl)(Cl)N1.
What is the InChIKey of 5,5-dichloro-4H-1,2,4-triazol-3-one?
The InChIKey is BXHJVNNOYQGINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HCl2N3O/c3-2(4)5-1(8)6-7-2/h(H,5,8).
What are the key properties of 5,5-dichloro-4H-1,2,4-triazol-3-one?
5,5-dichloro-4H-1,2,4-triazol-3-one has a molecular weight of 153.96 g/mol, XLogP of 1.25, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dichloro-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 101365406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).