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-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindol-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

C89H76F4N18O12S5 — CID 159991991

About 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-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindol-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-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindol-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 159991991) has the molecular formula C89H76F4N18O12S5 and a molecular weight of 1826.03 g/mol. Its IUPAC name is 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-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindol-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-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindol-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: 159991991
• Molecular Formula: C89H76F4N18O12S5
• Molecular Weight: 1826.03 g/mol
• Exact Mass: 1824.44
• IUPAC Name: 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-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindol-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=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(-c3ccc4c(ccn4Cc4ccc(F)cc4)c3)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(-c3cccc4c3ccn4C)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(-c3cn(C)nc3C)o2)n1
• InChI: InChI=1S/C24H19FN4O2S.C18H16N4O2S.C17H13F3N2O2S.C16H13N3O4S.C14H15N5O2S/c1-15(30)14-32-24-26-23(27-28-24)22-9-8-21(31-22)18-4-7-20-17(12-18)10-11-29(20)13-16-2-5-19(25)6-3-16;1-11(23)10-25-18-19-17(20-21-18)16-7-6-15(24-16)13-4-3-5-14-12(13)8-9-22(14)2;1-10(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/h2-12H,13-14H2,1H3,(H,26,27,28);3-9H,10H2,1-2H3,(H,19,20,21);2-7H,8-9H2,1H3;2-7,20H,1,8-9H2;4-6H,7H2,1-3H3,(H,15,16,17)
• InChIKey: OHBITNKJMMRGOZ-UHFFFAOYSA-N
• XLogP: 20.87
• TPSA: 399.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 26
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1826.03
LogP ≤ 5	20.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

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'}

Frequently Asked Questions

What is the IUPAC name of 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-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindol-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-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindol-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 159991991) is 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-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindol-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-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindol-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-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindol-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=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(-c3ccc4c(ccn4Cc4ccc(F)cc4)c3)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(-c3cccc4c3ccn4C)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(-c3cn(C)nc3C)o2)n1.

What is the InChIKey of 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-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindol-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 OHBITNKJMMRGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O2S.C18H16N4O2S.C17H13F3N2O2S.C16H13N3O4S.C14H15N5O2S/c1-15(30)14-32-24-26-23(27-28-24)22-9-8-21(31-22)18-4-7-20-17(12-18)10-11-29(20)13-16-2-5-19(25)6-3-16;1-11(23)10-25-18-19-17(20-21-18)16-7-6-15(24-16)13-4-3-5-14-12(13)8-9-22(14)2;1-10(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/h2-12H,13-14H2,1H3,(H,26,27,28);3-9H,10H2,1-2H3,(H,19,20,21);2-7H,8-9H2,1H3;2-7,20H,1,8-9H2;4-6H,7H2,1-3H3,(H,15,16,17).

What are the key properties of 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-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindol-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-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindol-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 1826.03 g/mol, XLogP of 20.87, 26 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 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-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindol-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 159991991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).