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

C16H11FN4O3S — CID 136994656

IUPAC2-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2ccc(-c3cc4cc(F)ccc4[nH]3)o2)n1
InChIInChI=1S/C16H11FN4O3S/c17-9-1-2-10-8(5-9)6-11(18-10)12-3-4-13(24-12)15-19-16(21-20-15)25-7-14(22)23/h1-6,18H,7H2,(H,22,23)(H,19,20,21)
InChIKeyXTTVHRDZZUSCGS-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.53
Rot. Bonds5

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

2-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 136994656) has the molecular formula C16H11FN4O3S and a molecular weight of 358.35 g/mol. Its IUPAC name is 2-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID136994656
Molecular FormulaC16H11FN4O3S
Molecular Weight358.35 g/mol
Exact Mass358.05
IUPAC Name2-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2ccc(-c3cc4cc(F)ccc4[nH]3)o2)n1
InChIInChI=1S/C16H11FN4O3S/c17-9-1-2-10-8(5-9)6-11(18-10)12-3-4-13(24-12)15-19-16(21-20-15)25-7-14(22)23/h1-6,18H,7H2,(H,22,23)(H,19,20,21)
InChIKeyXTTVHRDZZUSCGS-UHFFFAOYSA-N
XLogP3.53
TPSA107.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 136994656) is 2-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(-c2ccc(-c3cc4cc(F)ccc4[nH]3)o2)n1.
What is the InChIKey of 2-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is XTTVHRDZZUSCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4O3S/c17-9-1-2-10-8(5-9)6-11(18-10)12-3-4-13(24-12)15-19-16(21-20-15)25-7-14(22)23/h1-6,18H,7H2,(H,22,23)(H,19,20,21).
What are the key properties of 2-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 358.35 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 136994656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).