3-[(4-iodophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione

C11H10IN3O2S — CID 107786445

IUPAC3-[(4-iodophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCc1ccc(I)cc1
InChIInChI=1S/C11H10IN3O2S/c1-15-11(13-9(16)10(17)14-15)18-6-7-2-4-8(12)5-3-7/h2-5H,6H2,1H3,(H,14,17)
InChIKeyAEJGWLIRLGZDPZ-UHFFFAOYSA-N
MW375.19 g/mol
LogP1.37
Rot. Bonds3

About 3-[(4-iodophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione

3-[(4-iodophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107786445) has the molecular formula C11H10IN3O2S and a molecular weight of 375.19 g/mol. Its IUPAC name is 3-[(4-iodophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[(4-iodophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107786445
Molecular FormulaC11H10IN3O2S
Molecular Weight375.19 g/mol
Exact Mass374.95
IUPAC Name3-[(4-iodophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCc1ccc(I)cc1
InChIInChI=1S/C11H10IN3O2S/c1-15-11(13-9(16)10(17)14-15)18-6-7-2-4-8(12)5-3-7/h2-5H,6H2,1H3,(H,14,17)
InChIKeyAEJGWLIRLGZDPZ-UHFFFAOYSA-N
XLogP1.37
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.19
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-iodophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[(4-iodophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107786445) is 3-[(4-iodophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[(4-iodophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[(4-iodophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione is Cn1[nH]c(=O)c(=O)nc1SCc1ccc(I)cc1.
What is the InChIKey of 3-[(4-iodophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is AEJGWLIRLGZDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10IN3O2S/c1-15-11(13-9(16)10(17)14-15)18-6-7-2-4-8(12)5-3-7/h2-5H,6H2,1H3,(H,14,17).
What are the key properties of 3-[(4-iodophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[(4-iodophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 375.19 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-iodophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107786445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).