2-[[5-(5-quinolin-3-ylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C17H12N4O3S — CID 118480029

IUPAC2-[[5-(5-quinolin-3-ylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2ccc(-c3cnc4ccccc4c3)o2)n1
InChIInChI=1S/C17H12N4O3S/c22-15(23)9-25-17-19-16(20-21-17)14-6-5-13(24-14)11-7-10-3-1-2-4-12(10)18-8-11/h1-8H,9H2,(H,22,23)(H,19,20,21)
InChIKeyQWGWGJGPXJTUMI-UHFFFAOYSA-N
MW352.38 g/mol
LogP3.46
Rot. Bonds5

About 2-[[5-(5-quinolin-3-ylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(5-quinolin-3-ylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 118480029) has the molecular formula C17H12N4O3S and a molecular weight of 352.38 g/mol. Its IUPAC name is 2-[[5-(5-quinolin-3-ylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(5-quinolin-3-ylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID118480029
Molecular FormulaC17H12N4O3S
Molecular Weight352.38 g/mol
Exact Mass352.06
IUPAC Name2-[[5-(5-quinolin-3-ylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2ccc(-c3cnc4ccccc4c3)o2)n1
InChIInChI=1S/C17H12N4O3S/c22-15(23)9-25-17-19-16(20-21-17)14-6-5-13(24-14)11-7-10-3-1-2-4-12(10)18-8-11/h1-8H,9H2,(H,22,23)(H,19,20,21)
InChIKeyQWGWGJGPXJTUMI-UHFFFAOYSA-N
XLogP3.46
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(5-quinolin-3-ylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-quinolin-3-ylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(5-quinolin-3-ylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 118480029) is 2-[[5-(5-quinolin-3-ylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(5-quinolin-3-ylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(5-quinolin-3-ylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(-c2ccc(-c3cnc4ccccc4c3)o2)n1.
What is the InChIKey of 2-[[5-(5-quinolin-3-ylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is QWGWGJGPXJTUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O3S/c22-15(23)9-25-17-19-16(20-21-17)14-6-5-13(24-14)11-7-10-3-1-2-4-12(10)18-8-11/h1-8H,9H2,(H,22,23)(H,19,20,21).
What are the key properties of 2-[[5-(5-quinolin-3-ylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(5-quinolin-3-ylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 352.38 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-quinolin-3-ylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 118480029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).