1-[[5-(5-bromofuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3,5-dimethyl-1H-pyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-(5-ethynylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-[5-(2-nitrophenyl)furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one

C94H86BrF3N26O16S7 — CID 158507348

About 1-[[5-(5-bromofuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3,5-dimethyl-1H-pyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-(5-ethynylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-[5-(2-nitrophenyl)furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one

1-[[5-(5-bromofuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3,5-dimethyl-1H-pyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-(5-ethynylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-[5-(2-nitrophenyl)furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one (PubChem CID 158507348) has the molecular formula C94H86BrF3N26O16S7 and a molecular weight of 2197.25 g/mol. Its IUPAC name is 1-[[5-(5-bromofuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3,5-dimethyl-1H-pyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-(5-ethynylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-[5-(2-nitrophenyl)furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[[5-(5-bromofuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3,5-dimethyl-1H-pyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-(5-ethynylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-[5-(2-nitrophenyl)furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one
• PubChem CID: 158507348
• Molecular Formula: C94H86BrF3N26O16S7
• Molecular Weight: 2197.25 g/mol
• Exact Mass: 2194.39
• IUPAC Name: 1-[[5-(5-bromofuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3,5-dimethyl-1H-pyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-(5-ethynylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-[5-(2-nitrophenyl)furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one
• SMILES: C#Cc1ccc(-c2nc(SCC(C)=O)n[nH]2)o1.C=C(O)CSC1=NN=C(c2ccc(-c3ccccc3[N+](=O)[O-])o2)C1.CC(=O)CSC1=NN=C(c2ccc(-c3ccccc3C(F)(F)F)o2)C1.CC(=O)CSc1n[nH]c(-c2ccc(-c3c(C)n[nH]c3C)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(-c3cn(C)nc3C)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(-c3cnn(C)c3)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(Br)o2)n1
• InChI: InChI=1S/C17H13F3N2O2S.C16H13N3O4S.2C14H15N5O2S.C13H13N5O2S.C11H9N3O2S.C9H8BrN3O2S/c1-10(23)9-25-16-8-13(21-22-16)15-7-6-14(24-15)11-4-2-3-5-12(11)17(18,19)20;1-10(20)9-24-16-8-12(17-18-16)15-7-6-14(23-15)11-4-2-3-5-13(11)19(21)22;1-8(20)7-22-14-15-13(16-17-14)12-5-4-11(21-12)10-6-19(3)18-9(10)2;1-7(20)6-22-14-15-13(18-19-14)11-5-4-10(21-11)12-8(2)16-17-9(12)3;1-8(19)7-21-13-15-12(16-17-13)11-4-3-10(20-11)9-5-14-18(2)6-9;1-3-8-4-5-9(16-8)10-12-11(14-13-10)17-6-7(2)15;1-5(14)4-16-9-11-8(12-13-9)6-2-3-7(10)15-6/h2-7H,8-9H2,1H3;2-7,20H,1,8-9H2;4-6H,7H2,1-3H3,(H,15,16,17);4-5H,6H2,1-3H3,(H,16,17)(H,15,18,19);3-6H,7H2,1-2H3,(H,15,16,17);1,4-5H,6H2,2H3,(H,12,13,14);2-3H,4H2,1H3,(H,11,12,13)
• InChIKey: HKPSUJMCBWHGSY-UHFFFAOYSA-N
• XLogP: 20.55
• TPSA: 579.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 42
• Rotatable Bonds: 32
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2197.25
LogP ≤ 5	20.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(5-bromofuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3,5-dimethyl-1H-pyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-(5-ethynylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-[5-(2-nitrophenyl)furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one?

The IUPAC name of 1-[[5-(5-bromofuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3,5-dimethyl-1H-pyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-(5-ethynylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-[5-(2-nitrophenyl)furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one (CID 158507348) is 1-[[5-(5-bromofuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3,5-dimethyl-1H-pyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-(5-ethynylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-[5-(2-nitrophenyl)furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one.

What is the SMILES notation for 1-[[5-(5-bromofuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3,5-dimethyl-1H-pyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-(5-ethynylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-[5-(2-nitrophenyl)furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one?

The canonical SMILES for 1-[[5-(5-bromofuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3,5-dimethyl-1H-pyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-(5-ethynylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-[5-(2-nitrophenyl)furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one is C#Cc1ccc(-c2nc(SCC(C)=O)n[nH]2)o1.C=C(O)CSC1=NN=C(c2ccc(-c3ccccc3[N+](=O)[O-])o2)C1.CC(=O)CSC1=NN=C(c2ccc(-c3ccccc3C(F)(F)F)o2)C1.CC(=O)CSc1n[nH]c(-c2ccc(-c3c(C)n[nH]c3C)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(-c3cn(C)nc3C)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(-c3cnn(C)c3)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(Br)o2)n1.

What is the InChIKey of 1-[[5-(5-bromofuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3,5-dimethyl-1H-pyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-(5-ethynylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-[5-(2-nitrophenyl)furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one?

The InChIKey is HKPSUJMCBWHGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2S.C16H13N3O4S.2C14H15N5O2S.C13H13N5O2S.C11H9N3O2S.C9H8BrN3O2S/c1-10(23)9-25-16-8-13(21-22-16)15-7-6-14(24-15)11-4-2-3-5-12(11)17(18,19)20;1-10(20)9-24-16-8-12(17-18-16)15-7-6-14(23-15)11-4-2-3-5-13(11)19(21)22;1-8(20)7-22-14-15-13(16-17-14)12-5-4-11(21-12)10-6-19(3)18-9(10)2;1-7(20)6-22-14-15-13(18-19-14)11-5-4-10(21-11)12-8(2)16-17-9(12)3;1-8(19)7-21-13-15-12(16-17-13)11-4-3-10(20-11)9-5-14-18(2)6-9;1-3-8-4-5-9(16-8)10-12-11(14-13-10)17-6-7(2)15;1-5(14)4-16-9-11-8(12-13-9)6-2-3-7(10)15-6/h2-7H,8-9H2,1H3;2-7,20H,1,8-9H2;4-6H,7H2,1-3H3,(H,15,16,17);4-5H,6H2,1-3H3,(H,16,17)(H,15,18,19);3-6H,7H2,1-2H3,(H,15,16,17);1,4-5H,6H2,2H3,(H,12,13,14);2-3H,4H2,1H3,(H,11,12,13).

What are the key properties of 1-[[5-(5-bromofuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3,5-dimethyl-1H-pyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-(5-ethynylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-[5-(2-nitrophenyl)furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one?

1-[[5-(5-bromofuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3,5-dimethyl-1H-pyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-(5-ethynylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-[5-(2-nitrophenyl)furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 2197.25 g/mol, XLogP of 20.55, 32 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(5-bromofuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3,5-dimethyl-1H-pyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-(5-ethynylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-[5-(2-nitrophenyl)furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 158507348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).