2-(3,5-dimethoxyphenyl)-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole

C19H17N5O3S — CID 46457917

IUPAC2-(3,5-dimethoxyphenyl)-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1cc(OC)cc(-c2nnc(SCc3cnn(-c4ccccc4)n3)o2)c1
InChIInChI=1S/C19H17N5O3S/c1-25-16-8-13(9-17(10-16)26-2)18-21-22-19(27-18)28-12-14-11-20-24(23-14)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyCJKHCSBFJYMPQL-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.63
Rot. Bonds7

About 2-(3,5-dimethoxyphenyl)-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole

2-(3,5-dimethoxyphenyl)-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 46457917) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID46457917
Molecular FormulaC19H17N5O3S
Molecular Weight395.44 g/mol
Exact Mass395.11
IUPAC Name2-(3,5-dimethoxyphenyl)-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1cc(OC)cc(-c2nnc(SCc3cnn(-c4ccccc4)n3)o2)c1
InChIInChI=1S/C19H17N5O3S/c1-25-16-8-13(9-17(10-16)26-2)18-21-22-19(27-18)28-12-14-11-20-24(23-14)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyCJKHCSBFJYMPQL-UHFFFAOYSA-N
XLogP3.63
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-(3,5-dimethoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 4822853
2-(3,5-dimethoxyphenyl)-5-[(2-ethoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 4794491
2-(3,5-dimethoxyphenyl)-5-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 4804896
2-(3,5-dimethoxyphenyl)-5-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 7683396
2-(3,5-dimethoxyphenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7683400
2-(2,2-dimethoxyethylsulfanyl)-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole
CID 86806278
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 4823126
2-(3,5-dimethoxyphenyl)-5-[(1R)-1-phenylethyl]sulfanyl-1,3,4-oxadiazole
CID 7683406
2-(3,4-dimethoxyphenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 110656547
2-(3,5-dimethoxyphenyl)-5-[3-(2-methylphenoxy)propylsulfanyl]-1,3,4-oxadiazole
CID 60593848
2-(3,5-dimethoxyphenyl)-5-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 39526958
3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
CID 6978509

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3,5-dimethoxyphenyl)-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole (CID 46457917) is 2-(3,5-dimethoxyphenyl)-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole is COc1cc(OC)cc(-c2nnc(SCc3cnn(-c4ccccc4)n3)o2)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is CJKHCSBFJYMPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S/c1-25-16-8-13(9-17(10-16)26-2)18-21-22-19(27-18)28-12-14-11-20-24(23-14)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3.
What are the key properties of 2-(3,5-dimethoxyphenyl)-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole?
2-(3,5-dimethoxyphenyl)-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 395.44 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 46457917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).