3-anilino-4-ethyl-6-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one

C16H16N4OS2 — CID 118985226

IUPAC3-anilino-4-ethyl-6-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one
SMILESCCn1c(Nc2ccccc2)nnc(SCc2cccs2)c1=O
InChIInChI=1S/C16H16N4OS2/c1-2-20-15(21)14(23-11-13-9-6-10-22-13)18-19-16(20)17-12-7-4-3-5-8-12/h3-10H,2,11H2,1H3,(H,17,19)
InChIKeyABZPGDKYCXOSTK-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.76
Rot. Bonds6

About 3-anilino-4-ethyl-6-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one

3-anilino-4-ethyl-6-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one (PubChem CID 118985226) has the molecular formula C16H16N4OS2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 3-anilino-4-ethyl-6-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-anilino-4-ethyl-6-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one
PubChem CID118985226
Molecular FormulaC16H16N4OS2
Molecular Weight344.46 g/mol
Exact Mass344.08
IUPAC Name3-anilino-4-ethyl-6-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one
SMILESCCn1c(Nc2ccccc2)nnc(SCc2cccs2)c1=O
InChIInChI=1S/C16H16N4OS2/c1-2-20-15(21)14(23-11-13-9-6-10-22-13)18-19-16(20)17-12-7-4-3-5-8-12/h3-10H,2,11H2,1H3,(H,17,19)
InChIKeyABZPGDKYCXOSTK-UHFFFAOYSA-N
XLogP3.76
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-4-ethyl-6-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one?
The IUPAC name of 3-anilino-4-ethyl-6-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one (CID 118985226) is 3-anilino-4-ethyl-6-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one.
What is the SMILES notation for 3-anilino-4-ethyl-6-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one?
The canonical SMILES for 3-anilino-4-ethyl-6-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one is CCn1c(Nc2ccccc2)nnc(SCc2cccs2)c1=O.
What is the InChIKey of 3-anilino-4-ethyl-6-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one?
The InChIKey is ABZPGDKYCXOSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS2/c1-2-20-15(21)14(23-11-13-9-6-10-22-13)18-19-16(20)17-12-7-4-3-5-8-12/h3-10H,2,11H2,1H3,(H,17,19).
What are the key properties of 3-anilino-4-ethyl-6-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one?
3-anilino-4-ethyl-6-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one has a molecular weight of 344.46 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-4-ethyl-6-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one is sourced from PubChem (CID 118985226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).