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

C23H17ClF3N3O4S — CID 123488650

IUPAC1-[[5-[5-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1n[nH]c(-c2ccc(-c3cccc(OCc4ccc(OC(F)(F)F)c(Cl)c4)c3)o2)n1
InChIInChI=1S/C23H17ClF3N3O4S/c1-13(31)12-35-22-28-21(29-30-22)20-8-7-18(33-20)15-3-2-4-16(10-15)32-11-14-5-6-19(17(24)9-14)34-23(25,26)27/h2-10H,11-12H2,1H3,(H,28,29,30)
InChIKeyUBAKYNQCOLLBRN-UHFFFAOYSA-N
MW523.92 g/mol
LogP6.54
Rot. Bonds9

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

1-[[5-[5-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 123488650) has the molecular formula C23H17ClF3N3O4S and a molecular weight of 523.92 g/mol. Its IUPAC name is 1-[[5-[5-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[5-[5-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
PubChem CID123488650
Molecular FormulaC23H17ClF3N3O4S
Molecular Weight523.92 g/mol
Exact Mass523.06
IUPAC Name1-[[5-[5-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1n[nH]c(-c2ccc(-c3cccc(OCc4ccc(OC(F)(F)F)c(Cl)c4)c3)o2)n1
InChIInChI=1S/C23H17ClF3N3O4S/c1-13(31)12-35-22-28-21(29-30-22)20-8-7-18(33-20)15-3-2-4-16(10-15)32-11-14-5-6-19(17(24)9-14)34-23(25,26)27/h2-10H,11-12H2,1H3,(H,28,29,30)
InChIKeyUBAKYNQCOLLBRN-UHFFFAOYSA-N
XLogP6.54
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.92
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[[5-[5-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[5-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[5-[5-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 123488650) is 1-[[5-[5-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[5-[5-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[5-[5-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is CC(=O)CSc1n[nH]c(-c2ccc(-c3cccc(OCc4ccc(OC(F)(F)F)c(Cl)c4)c3)o2)n1.
What is the InChIKey of 1-[[5-[5-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The InChIKey is UBAKYNQCOLLBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N3O4S/c1-13(31)12-35-22-28-21(29-30-22)20-8-7-18(33-20)15-3-2-4-16(10-15)32-11-14-5-6-19(17(24)9-14)34-23(25,26)27/h2-10H,11-12H2,1H3,(H,28,29,30).
What are the key properties of 1-[[5-[5-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
1-[[5-[5-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 523.92 g/mol, XLogP of 6.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[5-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 123488650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).