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

C16H16N4O3S — CID 136778675

IUPAC3-(2,5-dimethoxyanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(OC)c(Nc2nnc(Cc3cccs3)c(=O)[nH]2)c1
InChIInChI=1S/C16H16N4O3S/c1-22-10-5-6-14(23-2)12(8-10)17-16-18-15(21)13(19-20-16)9-11-4-3-7-24-11/h3-8H,9H2,1-2H3,(H2,17,18,20,21)
InChIKeyRIVREIBTZSKKBC-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.58
Rot. Bonds6

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

3-(2,5-dimethoxyanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one (PubChem CID 136778675) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 3-(2,5-dimethoxyanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(2,5-dimethoxyanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
PubChem CID136778675
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name3-(2,5-dimethoxyanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(OC)c(Nc2nnc(Cc3cccs3)c(=O)[nH]2)c1
InChIInChI=1S/C16H16N4O3S/c1-22-10-5-6-14(23-2)12(8-10)17-16-18-15(21)13(19-20-16)9-11-4-3-7-24-11/h3-8H,9H2,1-2H3,(H2,17,18,20,21)
InChIKeyRIVREIBTZSKKBC-UHFFFAOYSA-N
XLogP2.58
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,5-dimethoxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561089
3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136780214
3-(3-propoxyanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136778645
3-(4-ethylanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136778682
3-(4-bromoanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136779043
3-(4-chloro-2,5-dimethoxyanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136778560
N'-(2,5-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 54807586
N-[5-(2,5-dimethoxyanilino)-2-pyridinyl]-2-thiophen-2-ylacetamide
CID 113034634
2-(2,5-dimethoxyanilino)-4-ethyl-1H-pyrimidin-6-one
CID 135763942
3-(3-morpholin-4-ylpropylamino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136779677
3-(3,4-dimethoxyanilino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561081
2-[(3,4-dimethoxyphenyl)methyl]thiophene
CID 175110025

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(2,5-dimethoxyanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one (CID 136778675) is 3-(2,5-dimethoxyanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(2,5-dimethoxyanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(2,5-dimethoxyanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one is COc1ccc(OC)c(Nc2nnc(Cc3cccs3)c(=O)[nH]2)c1.
What is the InChIKey of 3-(2,5-dimethoxyanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one?
The InChIKey is RIVREIBTZSKKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-22-10-5-6-14(23-2)12(8-10)17-16-18-15(21)13(19-20-16)9-11-4-3-7-24-11/h3-8H,9H2,1-2H3,(H2,17,18,20,21).
What are the key properties of 3-(2,5-dimethoxyanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one?
3-(2,5-dimethoxyanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one has a molecular weight of 344.40 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136778675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).