3-benzylsulfanyl-6-(4-chloroanilino)-4-methyl-1,2,4-triazin-5-one

C17H15ClN4OS — CID 35754432

IUPAC3-benzylsulfanyl-6-(4-chloroanilino)-4-methyl-1,2,4-triazin-5-one
SMILESCn1c(SCc2ccccc2)nnc(Nc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C17H15ClN4OS/c1-22-16(23)15(19-14-9-7-13(18)8-10-14)20-21-17(22)24-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,20)
InChIKeyOMHZLQRXOXOHCH-UHFFFAOYSA-N
MW358.85 g/mol
LogP3.86
Rot. Bonds5

About 3-benzylsulfanyl-6-(4-chloroanilino)-4-methyl-1,2,4-triazin-5-one

3-benzylsulfanyl-6-(4-chloroanilino)-4-methyl-1,2,4-triazin-5-one (PubChem CID 35754432) has the molecular formula C17H15ClN4OS and a molecular weight of 358.85 g/mol. Its IUPAC name is 3-benzylsulfanyl-6-(4-chloroanilino)-4-methyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-benzylsulfanyl-6-(4-chloroanilino)-4-methyl-1,2,4-triazin-5-one
PubChem CID35754432
Molecular FormulaC17H15ClN4OS
Molecular Weight358.85 g/mol
Exact Mass358.07
IUPAC Name3-benzylsulfanyl-6-(4-chloroanilino)-4-methyl-1,2,4-triazin-5-one
SMILESCn1c(SCc2ccccc2)nnc(Nc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C17H15ClN4OS/c1-22-16(23)15(19-14-9-7-13(18)8-10-14)20-21-17(22)24-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,20)
InChIKeyOMHZLQRXOXOHCH-UHFFFAOYSA-N
XLogP3.86
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-6-(4-chloroanilino)-4-methyl-1,2,4-triazin-5-one?
The IUPAC name of 3-benzylsulfanyl-6-(4-chloroanilino)-4-methyl-1,2,4-triazin-5-one (CID 35754432) is 3-benzylsulfanyl-6-(4-chloroanilino)-4-methyl-1,2,4-triazin-5-one.
What is the SMILES notation for 3-benzylsulfanyl-6-(4-chloroanilino)-4-methyl-1,2,4-triazin-5-one?
The canonical SMILES for 3-benzylsulfanyl-6-(4-chloroanilino)-4-methyl-1,2,4-triazin-5-one is Cn1c(SCc2ccccc2)nnc(Nc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 3-benzylsulfanyl-6-(4-chloroanilino)-4-methyl-1,2,4-triazin-5-one?
The InChIKey is OMHZLQRXOXOHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4OS/c1-22-16(23)15(19-14-9-7-13(18)8-10-14)20-21-17(22)24-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,20).
What are the key properties of 3-benzylsulfanyl-6-(4-chloroanilino)-4-methyl-1,2,4-triazin-5-one?
3-benzylsulfanyl-6-(4-chloroanilino)-4-methyl-1,2,4-triazin-5-one has a molecular weight of 358.85 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-6-(4-chloroanilino)-4-methyl-1,2,4-triazin-5-one is sourced from PubChem (CID 35754432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).