3-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

C16H15F3N6O2S — CID 46366792

About 3-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

3-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 46366792) has the molecular formula C16H15F3N6O2S and a molecular weight of 412.40 g/mol. Its IUPAC name is 3-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• PubChem CID: 46366792
• Molecular Formula: C16H15F3N6O2S
• Molecular Weight: 412.40 g/mol
• Exact Mass: 412.09
• IUPAC Name: 3-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• SMILES: Cc1nc(SCc2noc(CCC(=O)Nc3ccc(C(F)(F)F)cc3)n2)n[nH]1
• InChI: InChI=1S/C16H15F3N6O2S/c1-9-20-15(24-23-9)28-8-12-22-14(27-25-12)7-6-13(26)21-11-4-2-10(3-5-11)16(17,18)19/h2-5H,6-8H2,1H3,(H,21,26)(H,20,23,24)
• InChIKey: WZSQFZFOVGDDFM-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 109.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.40
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide (CID 46366792) is 3-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide.

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

The canonical SMILES for 3-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide is Cc1nc(SCc2noc(CCC(=O)Nc3ccc(C(F)(F)F)cc3)n2)n[nH]1.

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

The InChIKey is WZSQFZFOVGDDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N6O2S/c1-9-20-15(24-23-9)28-8-12-22-14(27-25-12)7-6-13(26)21-11-4-2-10(3-5-11)16(17,18)19/h2-5H,6-8H2,1H3,(H,21,26)(H,20,23,24).

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

3-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 412.40 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 46366792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).