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

C22H24N6O4S — CID 3170512

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

2-(3,4-dimethoxyphenyl)-5-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 3170512) has the molecular formula C22H24N6O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-5-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
• PubChem CID: 3170512
• Molecular Formula: C22H24N6O4S
• Molecular Weight: 468.54 g/mol
• Exact Mass: 468.16
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-5-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
• SMILES: COCCCn1c(SCc2nnc(-c3ccc(OC)c(OC)c3)o2)nnc1-c1ccncc1
• InChI: InChI=1S/C22H24N6O4S/c1-29-12-4-11-28-20(15-7-9-23-10-8-15)25-27-22(28)33-14-19-24-26-21(32-19)16-5-6-17(30-2)18(13-16)31-3/h5-10,13H,4,11-12,14H2,1-3H3
• InChIKey: OASQLIMNSSDJFH-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 110.21 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.54
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[[4-(3-methoxypropyl)-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-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole (CID 3170512) is 2-(3,4-dimethoxyphenyl)-5-[[4-(3-methoxypropyl)-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-(3-methoxypropyl)-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-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole is COCCCn1c(SCc2nnc(-c3ccc(OC)c(OC)c3)o2)nnc1-c1ccncc1.

What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?

The InChIKey is OASQLIMNSSDJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4S/c1-29-12-4-11-28-20(15-7-9-23-10-8-15)25-27-22(28)33-14-19-24-26-21(32-19)16-5-6-17(30-2)18(13-16)31-3/h5-10,13H,4,11-12,14H2,1-3H3.

What are the key properties of 2-(3,4-dimethoxyphenyl)-5-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?

2-(3,4-dimethoxyphenyl)-5-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 468.54 g/mol, XLogP of 3.74, 11 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-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 3170512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).