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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Launch Full Analysis

Related Compounds

2-[[5-[5-(3,5-dichlorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118479914
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
ethane;2-[[5-[5-(2-naphthalen-2-ylethynyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 144951533
1-[[5-[5-(6-chloro-3-pyridinyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610020
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
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
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-bromo-5-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118478280
1-[(5-quinolin-6-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 126610605
1-[[5-[5-(4-methoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 123215802
1-[[5-[5-(7-ethoxynaphthalen-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610065

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).