6-[(2-chlorophenyl)methylsulfanyl]-5-sulfanylidene-2H-1,2,4-triazin-3-one

C10H8ClN3OS2 — CID 707967

IUPAC6-[(2-chlorophenyl)methylsulfanyl]-5-sulfanylidene-2H-1,2,4-triazin-3-one
SMILESO=c1[nH]nc(SCc2ccccc2Cl)c(=S)[nH]1
InChIInChI=1S/C10H8ClN3OS2/c11-7-4-2-1-3-6(7)5-17-9-8(16)12-10(15)14-13-9/h1-4H,5H2,(H2,12,14,15,16)
InChIKeyOPZXSYVRRATTQF-UHFFFAOYSA-N
MW285.78 g/mol
LogP2.77
Rot. Bonds3

About 6-[(2-chlorophenyl)methylsulfanyl]-5-sulfanylidene-2H-1,2,4-triazin-3-one

6-[(2-chlorophenyl)methylsulfanyl]-5-sulfanylidene-2H-1,2,4-triazin-3-one (PubChem CID 707967) has the molecular formula C10H8ClN3OS2 and a molecular weight of 285.78 g/mol. Its IUPAC name is 6-[(2-chlorophenyl)methylsulfanyl]-5-sulfanylidene-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name6-[(2-chlorophenyl)methylsulfanyl]-5-sulfanylidene-2H-1,2,4-triazin-3-one
PubChem CID707967
Molecular FormulaC10H8ClN3OS2
Molecular Weight285.78 g/mol
Exact Mass284.98
IUPAC Name6-[(2-chlorophenyl)methylsulfanyl]-5-sulfanylidene-2H-1,2,4-triazin-3-one
SMILESO=c1[nH]nc(SCc2ccccc2Cl)c(=S)[nH]1
InChIInChI=1S/C10H8ClN3OS2/c11-7-4-2-1-3-6(7)5-17-9-8(16)12-10(15)14-13-9/h1-4H,5H2,(H2,12,14,15,16)
InChIKeyOPZXSYVRRATTQF-UHFFFAOYSA-N
XLogP2.77
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-chlorophenyl)methylsulfanyl]-5-sulfanylidene-2H-1,2,4-triazin-3-one?
The IUPAC name of 6-[(2-chlorophenyl)methylsulfanyl]-5-sulfanylidene-2H-1,2,4-triazin-3-one (CID 707967) is 6-[(2-chlorophenyl)methylsulfanyl]-5-sulfanylidene-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 6-[(2-chlorophenyl)methylsulfanyl]-5-sulfanylidene-2H-1,2,4-triazin-3-one?
The canonical SMILES for 6-[(2-chlorophenyl)methylsulfanyl]-5-sulfanylidene-2H-1,2,4-triazin-3-one is O=c1[nH]nc(SCc2ccccc2Cl)c(=S)[nH]1.
What is the InChIKey of 6-[(2-chlorophenyl)methylsulfanyl]-5-sulfanylidene-2H-1,2,4-triazin-3-one?
The InChIKey is OPZXSYVRRATTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3OS2/c11-7-4-2-1-3-6(7)5-17-9-8(16)12-10(15)14-13-9/h1-4H,5H2,(H2,12,14,15,16).
What are the key properties of 6-[(2-chlorophenyl)methylsulfanyl]-5-sulfanylidene-2H-1,2,4-triazin-3-one?
6-[(2-chlorophenyl)methylsulfanyl]-5-sulfanylidene-2H-1,2,4-triazin-3-one has a molecular weight of 285.78 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chlorophenyl)methylsulfanyl]-5-sulfanylidene-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 707967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).