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

C22H16N4O3S — CID 118479841

IUPAC2-[[5-[5-(2-phenyl-1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2ccc(-c3ccc4[nH]c(-c5ccccc5)cc4c3)o2)n1
InChIInChI=1S/C22H16N4O3S/c27-20(28)12-30-22-24-21(25-26-22)19-9-8-18(29-19)14-6-7-16-15(10-14)11-17(23-16)13-4-2-1-3-5-13/h1-11,23H,12H2,(H,27,28)(H,24,25,26)
InChIKeyRRLQGRYGQWFDTQ-UHFFFAOYSA-N
MW416.46 g/mol
LogP5.06
Rot. Bonds6

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

2-[[5-[5-(2-phenyl-1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 118479841) has the molecular formula C22H16N4O3S and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-[[5-[5-(2-phenyl-1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[5-(2-phenyl-1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID118479841
Molecular FormulaC22H16N4O3S
Molecular Weight416.46 g/mol
Exact Mass416.09
IUPAC Name2-[[5-[5-(2-phenyl-1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2ccc(-c3ccc4[nH]c(-c5ccccc5)cc4c3)o2)n1
InChIInChI=1S/C22H16N4O3S/c27-20(28)12-30-22-24-21(25-26-22)19-9-8-18(29-19)14-6-7-16-15(10-14)11-17(23-16)13-4-2-1-3-5-13/h1-11,23H,12H2,(H,27,28)(H,24,25,26)
InChIKeyRRLQGRYGQWFDTQ-UHFFFAOYSA-N
XLogP5.06
TPSA107.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.46
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-(2-phenyl-1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[5-(2-phenyl-1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 118479841) is 2-[[5-[5-(2-phenyl-1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[5-(2-phenyl-1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[5-(2-phenyl-1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(-c2ccc(-c3ccc4[nH]c(-c5ccccc5)cc4c3)o2)n1.
What is the InChIKey of 2-[[5-[5-(2-phenyl-1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is RRLQGRYGQWFDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3S/c27-20(28)12-30-22-24-21(25-26-22)19-9-8-18(29-19)14-6-7-16-15(10-14)11-17(23-16)13-4-2-1-3-5-13/h1-11,23H,12H2,(H,27,28)(H,24,25,26).
What are the key properties of 2-[[5-[5-(2-phenyl-1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[5-(2-phenyl-1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 416.46 g/mol, XLogP of 5.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-(2-phenyl-1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 118479841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).