5-iodo-1H-triazin-6-one

C3H2IN3O — CID 19597707

IUPAC5-iodo-1H-triazin-6-one
SMILESO=c1[nH]nncc1I
InChIInChI=1S/C3H2IN3O/c4-2-1-5-7-6-3(2)8/h1H,(H,5,6,8)
InChIKeyGPHVWFSPRGQKSA-UHFFFAOYSA-N
MW222.97 g/mol
LogP-0.23
Rot. Bonds

About 5-iodo-1H-triazin-6-one

5-iodo-1H-triazin-6-one (PubChem CID 19597707) has the molecular formula C3H2IN3O and a molecular weight of 222.97 g/mol. Its IUPAC name is 5-iodo-1H-triazin-6-one.

Molecular Properties

Compound Name5-iodo-1H-triazin-6-one
PubChem CID19597707
Molecular FormulaC3H2IN3O
Molecular Weight222.97 g/mol
Exact Mass222.92
IUPAC Name5-iodo-1H-triazin-6-one
SMILESO=c1[nH]nncc1I
InChIInChI=1S/C3H2IN3O/c4-2-1-5-7-6-3(2)8/h1H,(H,5,6,8)
InChIKeyGPHVWFSPRGQKSA-UHFFFAOYSA-N
XLogP-0.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.97
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-1H-triazin-6-one?
The IUPAC name of 5-iodo-1H-triazin-6-one (CID 19597707) is 5-iodo-1H-triazin-6-one.
What is the SMILES notation for 5-iodo-1H-triazin-6-one?
The canonical SMILES for 5-iodo-1H-triazin-6-one is O=c1[nH]nncc1I.
What is the InChIKey of 5-iodo-1H-triazin-6-one?
The InChIKey is GPHVWFSPRGQKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2IN3O/c4-2-1-5-7-6-3(2)8/h1H,(H,5,6,8).
What are the key properties of 5-iodo-1H-triazin-6-one?
5-iodo-1H-triazin-6-one has a molecular weight of 222.97 g/mol, XLogP of -0.23, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1H-triazin-6-one is sourced from PubChem (CID 19597707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).