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

C22H15ClF3N3O4S — CID 123733473

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

2-[[5-[5-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde (PubChem CID 123733473) has the molecular formula C22H15ClF3N3O4S and a molecular weight of 509.89 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]acetaldehyde.

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]acetaldehyde
• PubChem CID: 123733473
• Molecular Formula: C22H15ClF3N3O4S
• Molecular Weight: 509.89 g/mol
• Exact Mass: 509.04
• IUPAC Name: 2-[[5-[5-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde
• SMILES: O=CCSc1n[nH]c(-c2ccc(-c3cccc(OCc4ccc(OC(F)(F)F)c(Cl)c4)c3)o2)n1
• InChI: InChI=1S/C22H15ClF3N3O4S/c23-16-10-13(4-5-18(16)33-22(24,25)26)12-31-15-3-1-2-14(11-15)17-6-7-19(32-17)20-27-21(29-28-20)34-9-8-30/h1-8,10-11H,9,12H2,(H,27,28,29)
• InChIKey: KYOSDXJUJZYXNU-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 90.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.89
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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]acetaldehyde?

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]acetaldehyde (CID 123733473) is 2-[[5-[5-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde.

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]acetaldehyde?

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]acetaldehyde is O=CCSc1n[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]acetaldehyde?

The InChIKey is KYOSDXJUJZYXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N3O4S/c23-16-10-13(4-5-18(16)33-22(24,25)26)12-31-15-3-1-2-14(11-15)17-6-7-19(32-17)20-27-21(29-28-20)34-9-8-30/h1-8,10-11H,9,12H2,(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]acetaldehyde?

2-[[5-[5-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde has a molecular weight of 509.89 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 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]acetaldehyde is sourced from PubChem (CID 123733473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).