2-(4-methoxyphenyl)-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C17H18N4O2S — CID 134787390

IUPAC2-(4-methoxyphenyl)-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCOc1ccc(-n2nc3n(c2=O)CCN(Cc2ccsc2)C3)cc1
InChIInChI=1S/C17H18N4O2S/c1-23-15-4-2-14(3-5-15)21-17(22)20-8-7-19(11-16(20)18-21)10-13-6-9-24-12-13/h2-6,9,12H,7-8,10-11H2,1H3
InChIKeyYYSMELRNNNXVJG-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.12
Rot. Bonds4

About 2-(4-methoxyphenyl)-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

2-(4-methoxyphenyl)-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 134787390) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID134787390
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name2-(4-methoxyphenyl)-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCOc1ccc(-n2nc3n(c2=O)CCN(Cc2ccsc2)C3)cc1
InChIInChI=1S/C17H18N4O2S/c1-23-15-4-2-14(3-5-15)21-17(22)20-8-7-19(11-16(20)18-21)10-13-6-9-24-12-13/h2-6,9,12H,7-8,10-11H2,1H3
InChIKeyYYSMELRNNNXVJG-UHFFFAOYSA-N
XLogP2.12
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-(2-Fluorophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
CID 46855594
4-[2-(3-Fluorophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
CID 46855595
4-[2-(4-Fluorophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
CID 46855596
2-(4-Methoxyphenyl)-5-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]-1,2,4-triazol-3-one
CID 46855597
2-(4-Methoxyphenyl)-4-[2-(3-methoxyphenyl)sulfanylethyl]-5-methyl-1,2,4-triazol-3-one
CID 46855733
4-[2-(4-Aminophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
CID 46855734
2-(4-Methoxyphenyl)-5-methyl-4-(2-phenylsulfanylethyl)-1,2,4-triazol-3-one
CID 46855735
4-[2-(Benzenesulfonyl)ethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
CID 46855880
7-benzyl-2-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134790764
2-(4-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one
CID 137291223
1-[4-(4-methoxyphenyl)-1-phenyl-5-(2-thienyl)-4,5-dihydro-1H-1,2,4-triazol-3-yl]ethanone
CID 2898286
Sdccgsbi-0662980.P001
CID 134788196

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-(4-methoxyphenyl)-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 134787390) is 2-(4-methoxyphenyl)-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-(4-methoxyphenyl)-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is COc1ccc(-n2nc3n(c2=O)CCN(Cc2ccsc2)C3)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is YYSMELRNNNXVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-23-15-4-2-14(3-5-15)21-17(22)20-8-7-19(11-16(20)18-21)10-13-6-9-24-12-13/h2-6,9,12H,7-8,10-11H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-(4-methoxyphenyl)-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 342.42 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 134787390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).