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

C24H26N6O4S — CID 75118747

IUPAC2-(3,4-dimethoxyphenyl)-7-[[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCOc1ccc(C2CC3C(=O)NN=C(SCc4nc(-c5ccc(C)c(C)c5)no4)N3N2)cc1OC
InChIInChI=1S/C24H26N6O4S/c1-13-5-6-16(9-14(13)2)22-25-21(34-29-22)12-35-24-27-26-23(31)18-11-17(28-30(18)24)15-7-8-19(32-3)20(10-15)33-4/h5-10,17-18,28H,11-12H2,1-4H3,(H,26,31)
InChIKeyZCUANVUDUQCXTD-UHFFFAOYSA-N
MW494.58 g/mol
LogP3.32
Rot. Bonds6

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

2-(3,4-dimethoxyphenyl)-7-[[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one (PubChem CID 75118747) has the molecular formula C24H26N6O4S and a molecular weight of 494.58 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-7-[[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-7-[[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one
PubChem CID75118747
Molecular FormulaC24H26N6O4S
Molecular Weight494.58 g/mol
Exact Mass494.17
IUPAC Name2-(3,4-dimethoxyphenyl)-7-[[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCOc1ccc(C2CC3C(=O)NN=C(SCc4nc(-c5ccc(C)c(C)c5)no4)N3N2)cc1OC
InChIInChI=1S/C24H26N6O4S/c1-13-5-6-16(9-14(13)2)22-25-21(34-29-22)12-35-24-27-26-23(31)18-11-17(28-30(18)24)15-7-8-19(32-3)20(10-15)33-4/h5-10,17-18,28H,11-12H2,1-4H3,(H,26,31)
InChIKeyZCUANVUDUQCXTD-UHFFFAOYSA-N
XLogP3.32
TPSA114.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

2-[[2-(3,4-dimethoxyphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 75118703
2-(3,4-dimethylphenyl)-5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526559
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 60517006
N-(2,4-dimethoxyphenyl)-2-[[2-(4-fluorophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide
CID 74526608
2-(3,4-dimethylphenyl)-5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526549
4-amino-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 135417557
5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 51934740
5-[[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 51934742
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 46420241
N-[(4-methoxyphenyl)methyl]-2-[[4-oxo-2-(4-propan-2-ylphenyl)-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide
CID 74526405
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
CID 17423413
[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl carbamimidothioate
CID 97057642

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-7-[[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-7-[[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one (CID 75118747) is 2-(3,4-dimethoxyphenyl)-7-[[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-7-[[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-7-[[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one is COc1ccc(C2CC3C(=O)NN=C(SCc4nc(-c5ccc(C)c(C)c5)no4)N3N2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-7-[[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The InChIKey is ZCUANVUDUQCXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4S/c1-13-5-6-16(9-14(13)2)22-25-21(34-29-22)12-35-24-27-26-23(31)18-11-17(28-30(18)24)15-7-8-19(32-3)20(10-15)33-4/h5-10,17-18,28H,11-12H2,1-4H3,(H,26,31).
What are the key properties of 2-(3,4-dimethoxyphenyl)-7-[[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
2-(3,4-dimethoxyphenyl)-7-[[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one has a molecular weight of 494.58 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-7-[[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one is sourced from PubChem (CID 75118747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).