2-(3,4-dimethoxyphenyl)-5-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole

C21H22N6O4S — CID 3170561

IUPAC2-(3,4-dimethoxyphenyl)-5-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCOCCn1c(SCc2nnc(-c3ccc(OC)c(OC)c3)o2)nnc1-c1ccncc1
InChIInChI=1S/C21H22N6O4S/c1-28-11-10-27-19(14-6-8-22-9-7-14)24-26-21(27)32-13-18-23-25-20(31-18)15-4-5-16(29-2)17(12-15)30-3/h4-9,12H,10-11,13H2,1-3H3
InChIKeyJIBXUSAPTUOZRQ-UHFFFAOYSA-N
MW454.51 g/mol
LogP3.35
Rot. Bonds10

About 2-(3,4-dimethoxyphenyl)-5-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole

2-(3,4-dimethoxyphenyl)-5-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 3170561) has the molecular formula C21H22N6O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID3170561
Molecular FormulaC21H22N6O4S
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC Name2-(3,4-dimethoxyphenyl)-5-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCOCCn1c(SCc2nnc(-c3ccc(OC)c(OC)c3)o2)nnc1-c1ccncc1
InChIInChI=1S/C21H22N6O4S/c1-28-11-10-27-19(14-6-8-22-9-7-14)24-26-21(27)32-13-18-23-25-20(31-18)15-4-5-16(29-2)17(12-15)30-3/h4-9,12H,10-11,13H2,1-3H3
InChIKeyJIBXUSAPTUOZRQ-UHFFFAOYSA-N
XLogP3.35
TPSA110.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.51
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole (CID 3170561) is 2-(3,4-dimethoxyphenyl)-5-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole is COCCn1c(SCc2nnc(-c3ccc(OC)c(OC)c3)o2)nnc1-c1ccncc1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is JIBXUSAPTUOZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4S/c1-28-11-10-27-19(14-6-8-22-9-7-14)24-26-21(27)32-13-18-23-25-20(31-18)15-4-5-16(29-2)17(12-15)30-3/h4-9,12H,10-11,13H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
2-(3,4-dimethoxyphenyl)-5-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 454.51 g/mol, XLogP of 3.35, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 3170561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).