6-(5-chloro-2-iodophenyl)-2H-1,2,4-triazine-3,5-dione

C9H5ClIN3O2 — CID 155808153

IUPAC6-(5-chloro-2-iodophenyl)-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(-c2cc(Cl)ccc2I)c(=O)[nH]1
InChIInChI=1S/C9H5ClIN3O2/c10-4-1-2-6(11)5(3-4)7-8(15)12-9(16)14-13-7/h1-3H,(H2,12,14,15,16)
InChIKeyPKQWJWQHGYPIHM-UHFFFAOYSA-N
MW349.52 g/mol
LogP1.38
Rot. Bonds1

About 6-(5-chloro-2-iodophenyl)-2H-1,2,4-triazine-3,5-dione

6-(5-chloro-2-iodophenyl)-2H-1,2,4-triazine-3,5-dione (PubChem CID 155808153) has the molecular formula C9H5ClIN3O2 and a molecular weight of 349.52 g/mol. Its IUPAC name is 6-(5-chloro-2-iodophenyl)-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-(5-chloro-2-iodophenyl)-2H-1,2,4-triazine-3,5-dione
PubChem CID155808153
Molecular FormulaC9H5ClIN3O2
Molecular Weight349.52 g/mol
Exact Mass348.91
IUPAC Name6-(5-chloro-2-iodophenyl)-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(-c2cc(Cl)ccc2I)c(=O)[nH]1
InChIInChI=1S/C9H5ClIN3O2/c10-4-1-2-6(11)5(3-4)7-8(15)12-9(16)14-13-7/h1-3H,(H2,12,14,15,16)
InChIKeyPKQWJWQHGYPIHM-UHFFFAOYSA-N
XLogP1.38
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 51.38
H-Bond Donors ≤ 52
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 6-(5-chloro-2-iodophenyl)-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-(5-chloro-2-iodophenyl)-2H-1,2,4-triazine-3,5-dione (CID 155808153) is 6-(5-chloro-2-iodophenyl)-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-(5-chloro-2-iodophenyl)-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-(5-chloro-2-iodophenyl)-2H-1,2,4-triazine-3,5-dione is O=c1[nH]nc(-c2cc(Cl)ccc2I)c(=O)[nH]1.
What is the InChIKey of 6-(5-chloro-2-iodophenyl)-2H-1,2,4-triazine-3,5-dione?
The InChIKey is PKQWJWQHGYPIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClIN3O2/c10-4-1-2-6(11)5(3-4)7-8(15)12-9(16)14-13-7/h1-3H,(H2,12,14,15,16).
What are the key properties of 6-(5-chloro-2-iodophenyl)-2H-1,2,4-triazine-3,5-dione?
6-(5-chloro-2-iodophenyl)-2H-1,2,4-triazine-3,5-dione has a molecular weight of 349.52 g/mol, XLogP of 1.38, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-iodophenyl)-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 155808153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).