7-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

C20H16N6O4S2 — CID 27373902

IUPAC7-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCOc1cc(OC)cc(-c2noc(CSc3n[nH]c(=O)c4cc(-c5cccs5)nn34)n2)c1
InChIInChI=1S/C20H16N6O4S2/c1-28-12-6-11(7-13(8-12)29-2)18-21-17(30-25-18)10-32-20-23-22-19(27)15-9-14(24-26(15)20)16-4-3-5-31-16/h3-9H,10H2,1-2H3,(H,22,27)
InChIKeyRONRQPFNFOYPCP-UHFFFAOYSA-N
MW468.52 g/mol
LogP3.51
Rot. Bonds7

About 7-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

7-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one (PubChem CID 27373902) has the molecular formula C20H16N6O4S2 and a molecular weight of 468.52 g/mol. Its IUPAC name is 7-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
PubChem CID27373902
Molecular FormulaC20H16N6O4S2
Molecular Weight468.52 g/mol
Exact Mass468.07
IUPAC Name7-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCOc1cc(OC)cc(-c2noc(CSc3n[nH]c(=O)c4cc(-c5cccs5)nn34)n2)c1
InChIInChI=1S/C20H16N6O4S2/c1-28-12-6-11(7-13(8-12)29-2)18-21-17(30-25-18)10-32-20-23-22-19(27)15-9-14(24-26(15)20)16-4-3-5-31-16/h3-9H,10H2,1-2H3,(H,22,27)
InChIKeyRONRQPFNFOYPCP-UHFFFAOYSA-N
XLogP3.51
TPSA120.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 7-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one with MolForge

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Related Compounds

7-[(3-fluorophenyl)methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 50786557
3-(3-methoxyphenyl)-5-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
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N-(4-methoxyphenyl)-2-(4-oxo-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl)acetamide
CID 56685832
3-(4-methoxyphenyl)-5-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 18144398
3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 17443793
5-[(1-methylimidazol-2-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 18171310
2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 55392581
3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 8010165
N-(3,4-dimethoxyphenyl)-2-(4-oxo-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl)acetamide
CID 56685835
6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 45498680
3-(4-methoxyphenyl)-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 27373210
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 7756785

Frequently Asked Questions

What is the IUPAC name of 7-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The IUPAC name of 7-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one (CID 27373902) is 7-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one.
What is the SMILES notation for 7-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The canonical SMILES for 7-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one is COc1cc(OC)cc(-c2noc(CSc3n[nH]c(=O)c4cc(-c5cccs5)nn34)n2)c1.
What is the InChIKey of 7-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The InChIKey is RONRQPFNFOYPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O4S2/c1-28-12-6-11(7-13(8-12)29-2)18-21-17(30-25-18)10-32-20-23-22-19(27)15-9-14(24-26(15)20)16-4-3-5-31-16/h3-9H,10H2,1-2H3,(H,22,27).
What are the key properties of 7-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
7-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one has a molecular weight of 468.52 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one is sourced from PubChem (CID 27373902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).