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

C23H19F2N3O4S — CID 123687718

IUPAC2-[[5-[5-[3-[[4-(1,1-difluoroethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(F)(F)c1ccc(COc2cccc(-c3ccc(-c4nc(SCC(=O)O)n[nH]4)o3)c2)cc1
InChIInChI=1S/C23H19F2N3O4S/c1-23(24,25)16-7-5-14(6-8-16)12-31-17-4-2-3-15(11-17)18-9-10-19(32-18)21-26-22(28-27-21)33-13-20(29)30/h2-11H,12-13H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyBQFNKSJIDJFJEM-UHFFFAOYSA-N
MW471.49 g/mol
LogP5.60
Rot. Bonds9

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

2-[[5-[5-[3-[[4-(1,1-difluoroethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 123687718) has the molecular formula C23H19F2N3O4S and a molecular weight of 471.49 g/mol. Its IUPAC name is 2-[[5-[5-[3-[[4-(1,1-difluoroethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[5-[3-[[4-(1,1-difluoroethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID123687718
Molecular FormulaC23H19F2N3O4S
Molecular Weight471.49 g/mol
Exact Mass471.11
IUPAC Name2-[[5-[5-[3-[[4-(1,1-difluoroethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(F)(F)c1ccc(COc2cccc(-c3ccc(-c4nc(SCC(=O)O)n[nH]4)o3)c2)cc1
InChIInChI=1S/C23H19F2N3O4S/c1-23(24,25)16-7-5-14(6-8-16)12-31-17-4-2-3-15(11-17)18-9-10-19(32-18)21-26-22(28-27-21)33-13-20(29)30/h2-11H,12-13H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyBQFNKSJIDJFJEM-UHFFFAOYSA-N
XLogP5.60
TPSA101.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.49
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[3-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]phenoxy]methyl]benzonitrile
CID 126610032
3-ethylsulfanyl-5-[5-[3-[[3-methyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazole
CID 144951315
2-[[5-[5-(4-methoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118480063
2-[[5-[5-(4-methoxy-3-methylphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 123258149
2-[[5-[5-(3,5-dichlorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118479914
ethane;2-[[5-[5-[4-methoxy-3-[(E)-phenylmethoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 145085720
1-[[5-[5-(7-ethoxynaphthalen-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610065
1-[[5-[5-(4-methoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 123215802
2-[[5-[5-(3-cyano-1H-indol-6-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane
CID 144951317
2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43342254
ethane;2-[[5-[5-(2-naphthalen-2-ylethynyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 144951533
2-[[5-[5-[3-[[4-(methyliminomethylamino)phenyl]methoxy]phenyl]oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 123939848

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-[3-[[4-(1,1-difluoroethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[5-[3-[[4-(1,1-difluoroethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 123687718) is 2-[[5-[5-[3-[[4-(1,1-difluoroethyl)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-[[4-(1,1-difluoroethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[5-[3-[[4-(1,1-difluoroethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(F)(F)c1ccc(COc2cccc(-c3ccc(-c4nc(SCC(=O)O)n[nH]4)o3)c2)cc1.
What is the InChIKey of 2-[[5-[5-[3-[[4-(1,1-difluoroethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is BQFNKSJIDJFJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O4S/c1-23(24,25)16-7-5-14(6-8-16)12-31-17-4-2-3-15(11-17)18-9-10-19(32-18)21-26-22(28-27-21)33-13-20(29)30/h2-11H,12-13H2,1H3,(H,29,30)(H,26,27,28).
What are the key properties of 2-[[5-[5-[3-[[4-(1,1-difluoroethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[5-[3-[[4-(1,1-difluoroethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 471.49 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-[3-[[4-(1,1-difluoroethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 123687718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).