3-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole-5-carboxamide

C22H18ClF3N6O3 — CID 58244184

About 3-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole-5-carboxamide

3-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 58244184) has the molecular formula C22H18ClF3N6O3 and a molecular weight of 506.87 g/mol. Its IUPAC name is 3-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 58244184
• Molecular Formula: C22H18ClF3N6O3
• Molecular Weight: 506.87 g/mol
• Exact Mass: 506.11
• IUPAC Name: 3-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cn1c(-c2ccccc2C(F)(F)F)nnc1C(C)(C)Oc1ccc(Cl)cc1-c1noc(C(N)=O)n1
• InChI: InChI=1S/C22H18ClF3N6O3/c1-21(2,20-30-29-18(32(20)3)12-6-4-5-7-14(12)22(24,25)26)34-15-9-8-11(23)10-13(15)17-28-19(16(27)33)35-31-17/h4-10H,1-3H3,(H2,27,33)
• InChIKey: DLYHXWOZOVSADN-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 121.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.87
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole-5-carboxamide (CID 58244184) is 3-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for 3-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for 3-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole-5-carboxamide is Cn1c(-c2ccccc2C(F)(F)F)nnc1C(C)(C)Oc1ccc(Cl)cc1-c1noc(C(N)=O)n1.

What is the InChIKey of 3-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is DLYHXWOZOVSADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N6O3/c1-21(2,20-30-29-18(32(20)3)12-6-4-5-7-14(12)22(24,25)26)34-15-9-8-11(23)10-13(15)17-28-19(16(27)33)35-31-17/h4-10H,1-3H3,(H2,27,33).

What are the key properties of 3-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole-5-carboxamide?

3-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 506.87 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 58244184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).