6-chloro-1,2,4-triazinane-3,5-dione

C3H4ClN3O2 — CID 85437199

IUPAC6-chloro-1,2,4-triazinane-3,5-dione
SMILESO=C1NNC(Cl)C(=O)N1
InChIInChI=1S/C3H4ClN3O2/c4-1-2(8)5-3(9)7-6-1/h1,6H,(H2,5,7,8,9)
InChIKeyBITOLVURAWFIJJ-UHFFFAOYSA-N
MW149.54 g/mol
LogP-1.10
Rot. Bonds

About 6-chloro-1,2,4-triazinane-3,5-dione

6-chloro-1,2,4-triazinane-3,5-dione (PubChem CID 85437199) has the molecular formula C3H4ClN3O2 and a molecular weight of 149.54 g/mol. Its IUPAC name is 6-chloro-1,2,4-triazinane-3,5-dione.

Molecular Properties

Compound Name6-chloro-1,2,4-triazinane-3,5-dione
PubChem CID85437199
Molecular FormulaC3H4ClN3O2
Molecular Weight149.54 g/mol
Exact Mass149.00
IUPAC Name6-chloro-1,2,4-triazinane-3,5-dione
SMILESO=C1NNC(Cl)C(=O)N1
InChIInChI=1S/C3H4ClN3O2/c4-1-2(8)5-3(9)7-6-1/h1,6H,(H2,5,7,8,9)
InChIKeyBITOLVURAWFIJJ-UHFFFAOYSA-N
XLogP-1.10
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.54
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 6-chloro-1,2,4-triazinane-3,5-dione?
The IUPAC name of 6-chloro-1,2,4-triazinane-3,5-dione (CID 85437199) is 6-chloro-1,2,4-triazinane-3,5-dione.
What is the SMILES notation for 6-chloro-1,2,4-triazinane-3,5-dione?
The canonical SMILES for 6-chloro-1,2,4-triazinane-3,5-dione is O=C1NNC(Cl)C(=O)N1.
What is the InChIKey of 6-chloro-1,2,4-triazinane-3,5-dione?
The InChIKey is BITOLVURAWFIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4ClN3O2/c4-1-2(8)5-3(9)7-6-1/h1,6H,(H2,5,7,8,9).
What are the key properties of 6-chloro-1,2,4-triazinane-3,5-dione?
6-chloro-1,2,4-triazinane-3,5-dione has a molecular weight of 149.54 g/mol, XLogP of -1.10, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1,2,4-triazinane-3,5-dione is sourced from PubChem (CID 85437199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).