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

C12H11Cl2N3O2S2 — CID 11810612

IUPAC6-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethylsulfanyl]-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(SCCSCc2ccc(Cl)cc2Cl)c(=O)[nH]1
InChIInChI=1S/C12H11Cl2N3O2S2/c13-8-2-1-7(9(14)5-8)6-20-3-4-21-11-10(18)15-12(19)17-16-11/h1-2,5H,3-4,6H2,(H2,15,17,18,19)
InChIKeyYJWMXYMAKXCZAY-UHFFFAOYSA-N
MW364.28 g/mol
LogP2.79
Rot. Bonds6

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

6-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethylsulfanyl]-2H-1,2,4-triazine-3,5-dione (PubChem CID 11810612) has the molecular formula C12H11Cl2N3O2S2 and a molecular weight of 364.28 g/mol. Its IUPAC name is 6-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethylsulfanyl]-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethylsulfanyl]-2H-1,2,4-triazine-3,5-dione
PubChem CID11810612
Molecular FormulaC12H11Cl2N3O2S2
Molecular Weight364.28 g/mol
Exact Mass362.97
IUPAC Name6-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethylsulfanyl]-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(SCCSCc2ccc(Cl)cc2Cl)c(=O)[nH]1
InChIInChI=1S/C12H11Cl2N3O2S2/c13-8-2-1-7(9(14)5-8)6-20-3-4-21-11-10(18)15-12(19)17-16-11/h1-2,5H,3-4,6H2,(H2,15,17,18,19)
InChIKeyYJWMXYMAKXCZAY-UHFFFAOYSA-N
XLogP2.79
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethylsulfanyl]-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethylsulfanyl]-2H-1,2,4-triazine-3,5-dione (CID 11810612) is 6-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethylsulfanyl]-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethylsulfanyl]-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethylsulfanyl]-2H-1,2,4-triazine-3,5-dione is O=c1[nH]nc(SCCSCc2ccc(Cl)cc2Cl)c(=O)[nH]1.
What is the InChIKey of 6-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethylsulfanyl]-2H-1,2,4-triazine-3,5-dione?
The InChIKey is YJWMXYMAKXCZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3O2S2/c13-8-2-1-7(9(14)5-8)6-20-3-4-21-11-10(18)15-12(19)17-16-11/h1-2,5H,3-4,6H2,(H2,15,17,18,19).
What are the key properties of 6-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethylsulfanyl]-2H-1,2,4-triazine-3,5-dione?
6-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethylsulfanyl]-2H-1,2,4-triazine-3,5-dione has a molecular weight of 364.28 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethylsulfanyl]-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 11810612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).