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

C22H17F2N3O5S — CID 118479819

IUPAC2-[[5-[5-[3-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2ccc(-c3cccc(OCc4cccc(OC(F)F)c4)c3)o2)n1
InChIInChI=1S/C22H17F2N3O5S/c23-21(24)31-16-6-1-3-13(9-16)11-30-15-5-2-4-14(10-15)17-7-8-18(32-17)20-25-22(27-26-20)33-12-19(28)29/h1-10,21H,11-12H2,(H,28,29)(H,25,26,27)
InChIKeyBYWDEXKIKDKPLP-UHFFFAOYSA-N
MW473.46 g/mol
LogP5.09
Rot. Bonds10

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

2-[[5-[5-[3-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 118479819) has the molecular formula C22H17F2N3O5S and a molecular weight of 473.46 g/mol. Its IUPAC name is 2-[[5-[5-[3-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[5-[3-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID118479819
Molecular FormulaC22H17F2N3O5S
Molecular Weight473.46 g/mol
Exact Mass473.09
IUPAC Name2-[[5-[5-[3-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2ccc(-c3cccc(OCc4cccc(OC(F)F)c4)c3)o2)n1
InChIInChI=1S/C22H17F2N3O5S/c23-21(24)31-16-6-1-3-13(9-16)11-30-15-5-2-4-14(10-15)17-7-8-18(32-17)20-25-22(27-26-20)33-12-19(28)29/h1-10,21H,11-12H2,(H,28,29)(H,25,26,27)
InChIKeyBYWDEXKIKDKPLP-UHFFFAOYSA-N
XLogP5.09
TPSA110.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.46
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-[3-[[3-(difluoromethoxy)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-(difluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 118479819) is 2-[[5-[5-[3-[[3-(difluoromethoxy)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-(difluoromethoxy)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-(difluoromethoxy)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(OCc4cccc(OC(F)F)c4)c3)o2)n1.
What is the InChIKey of 2-[[5-[5-[3-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is BYWDEXKIKDKPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O5S/c23-21(24)31-16-6-1-3-13(9-16)11-30-15-5-2-4-14(10-15)17-7-8-18(32-17)20-25-22(27-26-20)33-12-19(28)29/h1-10,21H,11-12H2,(H,28,29)(H,25,26,27).
What are the key properties of 2-[[5-[5-[3-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[5-[3-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 473.46 g/mol, XLogP of 5.09, 10 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-(difluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 118479819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).