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

C15H11ClFN3O2S — CID 126610000

IUPAC1-[[5-[5-(5-chloro-2-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1n[nH]c(-c2ccc(-c3cc(Cl)ccc3F)o2)n1
InChIInChI=1S/C15H11ClFN3O2S/c1-8(21)7-23-15-18-14(19-20-15)13-5-4-12(22-13)10-6-9(16)2-3-11(10)17/h2-6H,7H2,1H3,(H,18,19,20)
InChIKeyMSTOSWBIZGWOGE-UHFFFAOYSA-N
MW351.79 g/mol
LogP4.21
Rot. Bonds5

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

1-[[5-[5-(5-chloro-2-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 126610000) has the molecular formula C15H11ClFN3O2S and a molecular weight of 351.79 g/mol. Its IUPAC name is 1-[[5-[5-(5-chloro-2-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[5-[5-(5-chloro-2-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
PubChem CID126610000
Molecular FormulaC15H11ClFN3O2S
Molecular Weight351.79 g/mol
Exact Mass351.02
IUPAC Name1-[[5-[5-(5-chloro-2-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1n[nH]c(-c2ccc(-c3cc(Cl)ccc3F)o2)n1
InChIInChI=1S/C15H11ClFN3O2S/c1-8(21)7-23-15-18-14(19-20-15)13-5-4-12(22-13)10-6-9(16)2-3-11(10)17/h2-6H,7H2,1H3,(H,18,19,20)
InChIKeyMSTOSWBIZGWOGE-UHFFFAOYSA-N
XLogP4.21
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[5-(5-chloro-2-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[5-[5-(5-chloro-2-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 126610000) is 1-[[5-[5-(5-chloro-2-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[5-[5-(5-chloro-2-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[5-[5-(5-chloro-2-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is CC(=O)CSc1n[nH]c(-c2ccc(-c3cc(Cl)ccc3F)o2)n1.
What is the InChIKey of 1-[[5-[5-(5-chloro-2-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The InChIKey is MSTOSWBIZGWOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3O2S/c1-8(21)7-23-15-18-14(19-20-15)13-5-4-12(22-13)10-6-9(16)2-3-11(10)17/h2-6H,7H2,1H3,(H,18,19,20).
What are the key properties of 1-[[5-[5-(5-chloro-2-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
1-[[5-[5-(5-chloro-2-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 351.79 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[5-(5-chloro-2-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 126610000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).