3-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;ethyl 4-[5-[3-(2-hydroxyprop-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]benzoate;1-[[5-[5-(1H-indol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[4-methoxy-3-[(E)-methoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;6-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-3,4-dihydro-1H-naphthalen-2-one;1-[[5-(5-phenylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

C₁₀₆H₉₇N₂₁O₁₇S₆ — CID 172958024

About 3-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;ethyl 4-[5-[3-(2-hydroxyprop-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]benzoate;1-[[5-[5-(1H-indol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[4-methoxy-3-[(E)-methoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;6-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-3,4-dihydro-1H-naphthalen-2-one;1-[[5-(5-phenylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

3-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;ethyl 4-[5-[3-(2-hydroxyprop-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]benzoate;1-[[5-[5-(1H-indol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[4-methoxy-3-[(E)-methoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;6-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-3,4-dihydro-1H-naphthalen-2-one;1-[[5-(5-phenylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 172958024) has the molecular formula C₁₀₆H₉₇N₂₁O₁₇S₆ and a molecular weight of 2129.47 g/mol. Its IUPAC name is 3-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;ethyl 4-[5-[3-(2-hydroxyprop-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]benzoate;1-[[5-[5-(1H-indol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[4-methoxy-3-[(E)-methoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;6-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-3,4-dihydro-1H-naphthalen-2-one;1-[[5-(5-phenylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

• Compound Name: 3-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;ethyl 4-[5-[3-(2-hydroxyprop-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]benzoate;1-[[5-[5-(1H-indol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[4-methoxy-3-[(E)-methoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;6-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-3,4-dihydro-1H-naphthalen-2-one;1-[[5-(5-phenylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
• PubChem CID: 172958024
• Molecular Formula: C₁₀₆H₉₇N₂₁O₁₇S₆
• Molecular Weight: 2129.47 g/mol
• Exact Mass: 2127.57
• IUPAC Name: 3-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;ethyl 4-[5-[3-(2-hydroxyprop-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]benzoate;1-[[5-[5-(1H-indol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[4-methoxy-3-[(E)-methoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;6-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-3,4-dihydro-1H-naphthalen-2-one;1-[[5-(5-phenylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
• SMILES: C=C(O)CSc1n[nH]c(-c2ccc(-c3ccc(C(=O)OCC)cc3)o2)n1.C=C(O)CSc1n[nH]c(-c2ccc(-c3ccc4c(c3)cc(C)n4C)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(-c3ccc4c(c3)CCC(=O)C4)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(-c3cccc4[nH]ccc34)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(-c3ccccc3)o2)n1.CO/N=C/c1cc(-c2ccc(-c3nc(SCC(C)=O)n[nH]3)o2)ccc1OC
• InChI: InChI=1S/C19H18N4O2S.C19H17N3O3S.C18H18N4O4S.C18H17N3O4S.C17H14N4O2S.C15H13N3O2S/c1-11-8-14-9-13(4-5-15(14)23(11)3)16-6-7-17(25-16)18-20-19(22-21-18)26-10-12(2)24;1-11(23)10-26-19-20-18(21-22-19)17-7-6-16(25-17)14-3-2-13-9-15(24)5-4-12(13)8-14;1-11(23)10-27-18-20-17(21-22-18)16-7-6-15(26-16)12-4-5-14(24-2)13(8-12)9-19-25-3;1-3-24-17(23)13-6-4-12(5-7-13)14-8-9-15(25-14)16-19-18(21-20-16)26-10-11(2)22;1-10(22)9-24-17-19-16(20-21-17)15-6-5-14(23-15)12-3-2-4-13-11(12)7-8-18-13;1-10(19)9-21-15-16-14(17-18-15)13-8-7-12(20-13)11-5-3-2-4-6-11/h4-9,24H,2,10H2,1,3H3,(H,20,21,22);2-3,6-8H,4-5,9-10H2,1H3,(H,20,21,22);4-9H,10H2,1-3H3,(H,20,21,22);4-9,22H,2-3,10H2,1H3,(H,19,20,21);2-8,18H,9H2,1H3,(H,19,20,21);2-8H,9H2,1H3,(H,16,17,18)/b;;19-9+
• InChIKey: DUYLGZIHYMWMLX-XIECZOHNSA-N
• XLogP: 22.95
• TPSA: 531.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 37
• Rotatable Bonds: 35
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2129.47
LogP ≤ 5	22.95
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;ethyl 4-[5-[3-(2-hydroxyprop-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]benzoate;1-[[5-[5-(1H-indol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[4-methoxy-3-[(E)-methoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;6-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-3,4-dihydro-1H-naphthalen-2-one;1-[[5-(5-phenylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?

The IUPAC name of 3-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;ethyl 4-[5-[3-(2-hydroxyprop-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]benzoate;1-[[5-[5-(1H-indol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[4-methoxy-3-[(E)-methoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;6-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-3,4-dihydro-1H-naphthalen-2-one;1-[[5-(5-phenylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 172958024) is 3-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;ethyl 4-[5-[3-(2-hydroxyprop-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]benzoate;1-[[5-[5-(1H-indol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[4-methoxy-3-[(E)-methoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;6-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-3,4-dihydro-1H-naphthalen-2-one;1-[[5-(5-phenylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

What is the SMILES notation for 3-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;ethyl 4-[5-[3-(2-hydroxyprop-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]benzoate;1-[[5-[5-(1H-indol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[4-methoxy-3-[(E)-methoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;6-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-3,4-dihydro-1H-naphthalen-2-one;1-[[5-(5-phenylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?

The canonical SMILES for 3-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;ethyl 4-[5-[3-(2-hydroxyprop-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]benzoate;1-[[5-[5-(1H-indol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[4-methoxy-3-[(E)-methoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;6-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-3,4-dihydro-1H-naphthalen-2-one;1-[[5-(5-phenylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is C=C(O)CSc1n[nH]c(-c2ccc(-c3ccc(C(=O)OCC)cc3)o2)n1.C=C(O)CSc1n[nH]c(-c2ccc(-c3ccc4c(c3)cc(C)n4C)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(-c3ccc4c(c3)CCC(=O)C4)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(-c3cccc4[nH]ccc34)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(-c3ccccc3)o2)n1.CO/N=C/c1cc(-c2ccc(-c3nc(SCC(C)=O)n[nH]3)o2)ccc1OC.

What is the InChIKey of 3-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;ethyl 4-[5-[3-(2-hydroxyprop-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]benzoate;1-[[5-[5-(1H-indol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[4-methoxy-3-[(E)-methoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;6-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-3,4-dihydro-1H-naphthalen-2-one;1-[[5-(5-phenylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?

The InChIKey is DUYLGZIHYMWMLX-XIECZOHNSA-N. The full InChI is InChI=1S/C19H18N4O2S.C19H17N3O3S.C18H18N4O4S.C18H17N3O4S.C17H14N4O2S.C15H13N3O2S/c1-11-8-14-9-13(4-5-15(14)23(11)3)16-6-7-17(25-16)18-20-19(22-21-18)26-10-12(2)24;1-11(23)10-26-19-20-18(21-22-19)17-7-6-16(25-17)14-3-2-13-9-15(24)5-4-12(13)8-14;1-11(23)10-27-18-20-17(21-22-18)16-7-6-15(26-16)12-4-5-14(24-2)13(8-12)9-19-25-3;1-3-24-17(23)13-6-4-12(5-7-13)14-8-9-15(25-14)16-19-18(21-20-16)26-10-11(2)22;1-10(22)9-24-17-19-16(20-21-17)15-6-5-14(23-15)12-3-2-4-13-11(12)7-8-18-13;1-10(19)9-21-15-16-14(17-18-15)13-8-7-12(20-13)11-5-3-2-4-6-11/h4-9,24H,2,10H2,1,3H3,(H,20,21,22);2-3,6-8H,4-5,9-10H2,1H3,(H,20,21,22);4-9H,10H2,1-3H3,(H,20,21,22);4-9,22H,2-3,10H2,1H3,(H,19,20,21);2-8,18H,9H2,1H3,(H,19,20,21);2-8H,9H2,1H3,(H,16,17,18)/b;;19-9+;;;.

What are the key properties of 3-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;ethyl 4-[5-[3-(2-hydroxyprop-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]benzoate;1-[[5-[5-(1H-indol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[4-methoxy-3-[(E)-methoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;6-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-3,4-dihydro-1H-naphthalen-2-one;1-[[5-(5-phenylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?

3-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;ethyl 4-[5-[3-(2-hydroxyprop-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]benzoate;1-[[5-[5-(1H-indol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[4-methoxy-3-[(E)-methoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;6-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-3,4-dihydro-1H-naphthalen-2-one;1-[[5-(5-phenylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 2129.47 g/mol, XLogP of 22.95, 35 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;ethyl 4-[5-[3-(2-hydroxyprop-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]benzoate;1-[[5-[5-(1H-indol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[4-methoxy-3-[(E)-methoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;6-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-3,4-dihydro-1H-naphthalen-2-one;1-[[5-(5-phenylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 172958024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172958024 — identifiers, structure, computed properties (public domain)

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