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

C17H13FN4O2S — CID 137141178

IUPAC1-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1n[nH]c(-c2ccc(-c3cc4cc(F)ccc4[nH]3)o2)n1
InChIInChI=1S/C17H13FN4O2S/c1-9(23)8-25-17-20-16(21-22-17)15-5-4-14(24-15)13-7-10-6-11(18)2-3-12(10)19-13/h2-7,19H,8H2,1H3,(H,20,21,22)
InChIKeyJVRHGQDQFFEQPF-UHFFFAOYSA-N
MW356.38 g/mol
LogP4.03
Rot. Bonds5

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

1-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 137141178) has the molecular formula C17H13FN4O2S and a molecular weight of 356.38 g/mol. Its IUPAC name is 1-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
PubChem CID137141178
Molecular FormulaC17H13FN4O2S
Molecular Weight356.38 g/mol
Exact Mass356.07
IUPAC Name1-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1n[nH]c(-c2ccc(-c3cc4cc(F)ccc4[nH]3)o2)n1
InChIInChI=1S/C17H13FN4O2S/c1-9(23)8-25-17-20-16(21-22-17)15-5-4-14(24-15)13-7-10-6-11(18)2-3-12(10)19-13/h2-7,19H,8H2,1H3,(H,20,21,22)
InChIKeyJVRHGQDQFFEQPF-UHFFFAOYSA-N
XLogP4.03
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 137141178) is 1-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is CC(=O)CSc1n[nH]c(-c2ccc(-c3cc4cc(F)ccc4[nH]3)o2)n1.
What is the InChIKey of 1-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The InChIKey is JVRHGQDQFFEQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O2S/c1-9(23)8-25-17-20-16(21-22-17)15-5-4-14(24-15)13-7-10-6-11(18)2-3-12(10)19-13/h2-7,19H,8H2,1H3,(H,20,21,22).
What are the key properties of 1-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
1-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 356.38 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 137141178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).