3-(4-ethylanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one

C16H16N4OS — CID 136778682

IUPAC3-(4-ethylanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
SMILESCCc1ccc(Nc2nnc(Cc3cccs3)c(=O)[nH]2)cc1
InChIInChI=1S/C16H16N4OS/c1-2-11-5-7-12(8-6-11)17-16-18-15(21)14(19-20-16)10-13-4-3-9-22-13/h3-9H,2,10H2,1H3,(H2,17,18,20,21)
InChIKeyPFBZPIQXVSEBCO-UHFFFAOYSA-N
MW312.40 g/mol
LogP3.12
Rot. Bonds5

About 3-(4-ethylanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one

3-(4-ethylanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one (PubChem CID 136778682) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 3-(4-ethylanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(4-ethylanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
PubChem CID136778682
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name3-(4-ethylanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
SMILESCCc1ccc(Nc2nnc(Cc3cccs3)c(=O)[nH]2)cc1
InChIInChI=1S/C16H16N4OS/c1-2-11-5-7-12(8-6-11)17-16-18-15(21)14(19-20-16)10-13-4-3-9-22-13/h3-9H,2,10H2,1H3,(H2,17,18,20,21)
InChIKeyPFBZPIQXVSEBCO-UHFFFAOYSA-N
XLogP3.12
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(4-ethylanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one (CID 136778682) is 3-(4-ethylanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(4-ethylanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(4-ethylanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one is CCc1ccc(Nc2nnc(Cc3cccs3)c(=O)[nH]2)cc1.
What is the InChIKey of 3-(4-ethylanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one?
The InChIKey is PFBZPIQXVSEBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-2-11-5-7-12(8-6-11)17-16-18-15(21)14(19-20-16)10-13-4-3-9-22-13/h3-9H,2,10H2,1H3,(H2,17,18,20,21).
What are the key properties of 3-(4-ethylanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one?
3-(4-ethylanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one has a molecular weight of 312.40 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136778682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).