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

C10H8ClN3O2S — CID 728340

IUPAC6-[(3-chlorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(SCc2cccc(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C10H8ClN3O2S/c11-7-3-1-2-6(4-7)5-17-9-8(15)12-10(16)14-13-9/h1-4H,5H2,(H2,12,14,15,16)
InChIKeyIVYYRCRUOZXYHP-UHFFFAOYSA-N
MW269.71 g/mol
LogP1.40
Rot. Bonds3

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

6-[(3-chlorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione (PubChem CID 728340) has the molecular formula C10H8ClN3O2S and a molecular weight of 269.71 g/mol. Its IUPAC name is 6-[(3-chlorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[(3-chlorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione
PubChem CID728340
Molecular FormulaC10H8ClN3O2S
Molecular Weight269.71 g/mol
Exact Mass269.00
IUPAC Name6-[(3-chlorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(SCc2cccc(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C10H8ClN3O2S/c11-7-3-1-2-6(4-7)5-17-9-8(15)12-10(16)14-13-9/h1-4H,5H2,(H2,12,14,15,16)
InChIKeyIVYYRCRUOZXYHP-UHFFFAOYSA-N
XLogP1.40
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chlorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[(3-chlorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione (CID 728340) is 6-[(3-chlorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[(3-chlorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[(3-chlorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione is O=c1[nH]nc(SCc2cccc(Cl)c2)c(=O)[nH]1.
What is the InChIKey of 6-[(3-chlorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione?
The InChIKey is IVYYRCRUOZXYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O2S/c11-7-3-1-2-6(4-7)5-17-9-8(15)12-10(16)14-13-9/h1-4H,5H2,(H2,12,14,15,16).
What are the key properties of 6-[(3-chlorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione?
6-[(3-chlorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione has a molecular weight of 269.71 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chlorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 728340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).