2-[3-[[3-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]sulfanylacetic acid

C25H18F2N4O3S — CID 167505801

IUPAC2-[3-[[3-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1cccc(Cc2nc(-c3cccc(Oc4c(F)cc5[nH]ccc5c4F)c3)n[nH]2)c1
InChIInChI=1S/C25H18F2N4O3S/c26-19-12-20-18(7-8-28-20)23(27)24(19)34-16-5-2-4-15(11-16)25-29-21(30-31-25)10-14-3-1-6-17(9-14)35-13-22(32)33/h1-9,11-12,28H,10,13H2,(H,32,33)(H,29,30,31)
InChIKeyYFNYSGBOAZOWNK-UHFFFAOYSA-N
MW492.51 g/mol
LogP5.79
Rot. Bonds8

About 2-[3-[[3-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]sulfanylacetic acid

2-[3-[[3-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]sulfanylacetic acid (PubChem CID 167505801) has the molecular formula C25H18F2N4O3S and a molecular weight of 492.51 g/mol. Its IUPAC name is 2-[3-[[3-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-[[3-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]sulfanylacetic acid
PubChem CID167505801
Molecular FormulaC25H18F2N4O3S
Molecular Weight492.51 g/mol
Exact Mass492.11
IUPAC Name2-[3-[[3-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1cccc(Cc2nc(-c3cccc(Oc4c(F)cc5[nH]ccc5c4F)c3)n[nH]2)c1
InChIInChI=1S/C25H18F2N4O3S/c26-19-12-20-18(7-8-28-20)23(27)24(19)34-16-5-2-4-15(11-16)25-29-21(30-31-25)10-14-3-1-6-17(9-14)35-13-22(32)33/h1-9,11-12,28H,10,13H2,(H,32,33)(H,29,30,31)
InChIKeyYFNYSGBOAZOWNK-UHFFFAOYSA-N
XLogP5.79
TPSA103.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.51
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[3-[[3-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]sulfanylacetic acid (CID 167505801) is 2-[3-[[3-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-[[3-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[3-[[3-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]sulfanylacetic acid is O=C(O)CSc1cccc(Cc2nc(-c3cccc(Oc4c(F)cc5[nH]ccc5c4F)c3)n[nH]2)c1.
What is the InChIKey of 2-[3-[[3-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]sulfanylacetic acid?
The InChIKey is YFNYSGBOAZOWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N4O3S/c26-19-12-20-18(7-8-28-20)23(27)24(19)34-16-5-2-4-15(11-16)25-29-21(30-31-25)10-14-3-1-6-17(9-14)35-13-22(32)33/h1-9,11-12,28H,10,13H2,(H,32,33)(H,29,30,31).
What are the key properties of 2-[3-[[3-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]sulfanylacetic acid?
2-[3-[[3-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]sulfanylacetic acid has a molecular weight of 492.51 g/mol, XLogP of 5.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]sulfanylacetic acid is sourced from PubChem (CID 167505801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).