2-[[5-[5-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C22H15ClF3N3O5S — CID 118479838

About 2-[[5-[5-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[5-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 118479838) has the molecular formula C22H15ClF3N3O5S and a molecular weight of 525.89 g/mol. Its IUPAC name is 2-[[5-[5-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-[5-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
• PubChem CID: 118479838
• Molecular Formula: C22H15ClF3N3O5S
• Molecular Weight: 525.89 g/mol
• Exact Mass: 525.04
• IUPAC Name: 2-[[5-[5-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
• SMILES: O=C(O)CSc1n[nH]c(-c2ccc(-c3cccc(OCc4ccc(OC(F)(F)F)c(Cl)c4)c3)o2)n1
• InChI: InChI=1S/C22H15ClF3N3O5S/c23-15-8-12(4-5-17(15)34-22(24,25)26)10-32-14-3-1-2-13(9-14)16-6-7-18(33-16)20-27-21(29-28-20)35-11-19(30)31/h1-9H,10-11H2,(H,30,31)(H,27,28,29)
• InChIKey: HHPXDLOBLBECBN-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 110.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.89
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The IUPAC name of 2-[[5-[5-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 118479838) is 2-[[5-[5-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

What is the SMILES notation for 2-[[5-[5-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The canonical SMILES for 2-[[5-[5-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(-c2ccc(-c3cccc(OCc4ccc(OC(F)(F)F)c(Cl)c4)c3)o2)n1.

What is the InChIKey of 2-[[5-[5-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The InChIKey is HHPXDLOBLBECBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N3O5S/c23-15-8-12(4-5-17(15)34-22(24,25)26)10-32-14-3-1-2-13(9-14)16-6-7-18(33-16)20-27-21(29-28-20)35-11-19(30)31/h1-9H,10-11H2,(H,30,31)(H,27,28,29).

What are the key properties of 2-[[5-[5-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

2-[[5-[5-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 525.89 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[5-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 118479838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).