N-(2-methylphenyl)-3-[3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide

C20H19N7O2S — CID 50812174

About N-(2-methylphenyl)-3-[3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide

N-(2-methylphenyl)-3-[3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 50812174) has the molecular formula C20H19N7O2S and a molecular weight of 421.49 g/mol. Its IUPAC name is N-(2-methylphenyl)-3-[3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

• Compound Name: N-(2-methylphenyl)-3-[3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
• PubChem CID: 50812174
• Molecular Formula: C20H19N7O2S
• Molecular Weight: 421.49 g/mol
• Exact Mass: 421.13
• IUPAC Name: N-(2-methylphenyl)-3-[3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
• SMILES: Cc1ccccc1NC(=O)CCc1nc(CSc2n[nH]c(-c3cccnc3)n2)no1
• InChI: InChI=1S/C20H19N7O2S/c1-13-5-2-3-7-15(13)22-17(28)8-9-18-23-16(27-29-18)12-30-20-24-19(25-26-20)14-6-4-10-21-11-14/h2-7,10-11H,8-9,12H2,1H3,(H,22,28)(H,24,25,26)
• InChIKey: YVPRHQGFTAMXIM-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 122.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.49
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-3-[3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?

The IUPAC name of N-(2-methylphenyl)-3-[3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide (CID 50812174) is N-(2-methylphenyl)-3-[3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide.

What is the SMILES notation for N-(2-methylphenyl)-3-[3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?

The canonical SMILES for N-(2-methylphenyl)-3-[3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide is Cc1ccccc1NC(=O)CCc1nc(CSc2n[nH]c(-c3cccnc3)n2)no1.

What is the InChIKey of N-(2-methylphenyl)-3-[3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?

The InChIKey is YVPRHQGFTAMXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O2S/c1-13-5-2-3-7-15(13)22-17(28)8-9-18-23-16(27-29-18)12-30-20-24-19(25-26-20)14-6-4-10-21-11-14/h2-7,10-11H,8-9,12H2,1H3,(H,22,28)(H,24,25,26).

What are the key properties of N-(2-methylphenyl)-3-[3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?

N-(2-methylphenyl)-3-[3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 421.49 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylphenyl)-3-[3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 50812174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).