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

C22H17ClF3N5O4 — CID 150582152

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

5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,3,4-oxadiazole-2-carboxylic acid (PubChem CID 150582152) has the molecular formula C22H17ClF3N5O4 and a molecular weight of 507.86 g/mol. Its IUPAC name is 5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,3,4-oxadiazole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,3,4-oxadiazole-2-carboxylic acid
• PubChem CID: 150582152
• Molecular Formula: C22H17ClF3N5O4
• Molecular Weight: 507.86 g/mol
• Exact Mass: 507.09
• IUPAC Name: 5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,3,4-oxadiazole-2-carboxylic acid
• SMILES: Cn1c(-c2ccccc2C(F)(F)F)nnc1C(C)(C)Oc1ccc(Cl)cc1-c1nnc(C(=O)O)o1
• InChI: InChI=1S/C22H17ClF3N5O4/c1-21(2,20-30-27-16(31(20)3)12-6-4-5-7-14(12)22(24,25)26)35-15-9-8-11(23)10-13(15)17-28-29-18(34-17)19(32)33/h4-10H,1-3H3,(H,32,33)
• InChIKey: IOBGJDKBDSRXPL-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 116.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.86
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,3,4-oxadiazole-2-carboxylic acid (CID 150582152) is 5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,3,4-oxadiazole-2-carboxylic acid.

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

The canonical SMILES for 5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,3,4-oxadiazole-2-carboxylic acid is Cn1c(-c2ccccc2C(F)(F)F)nnc1C(C)(C)Oc1ccc(Cl)cc1-c1nnc(C(=O)O)o1.

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

The InChIKey is IOBGJDKBDSRXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N5O4/c1-21(2,20-30-27-16(31(20)3)12-6-4-5-7-14(12)22(24,25)26)35-15-9-8-11(23)10-13(15)17-28-29-18(34-17)19(32)33/h4-10H,1-3H3,(H,32,33).

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

5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,3,4-oxadiazole-2-carboxylic acid has a molecular weight of 507.86 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,3,4-oxadiazole-2-carboxylic acid is sourced from PubChem (CID 150582152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).