1-[[5-[5-(1-benzothiophen-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-chloro-4-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;1-[[5-[5-(3-chloro-4-propoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-(3-hydroxyprop-1-ynyl)-5-(6-methoxynaphthalen-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(4-phenoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-(5-quinolin-6-ylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol

C127H103Cl3F2N22O18S8 — CID 158107739

About 1-[[5-[5-(1-benzothiophen-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-chloro-4-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;1-[[5-[5-(3-chloro-4-propoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-(3-hydroxyprop-1-ynyl)-5-(6-methoxynaphthalen-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(4-phenoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-(5-quinolin-6-ylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol

1-[[5-[5-(1-benzothiophen-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-chloro-4-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;1-[[5-[5-(3-chloro-4-propoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-(3-hydroxyprop-1-ynyl)-5-(6-methoxynaphthalen-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(4-phenoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-(5-quinolin-6-ylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol (PubChem CID 158107739) has the molecular formula C127H103Cl3F2N22O18S8 and a molecular weight of 2626.25 g/mol. Its IUPAC name is 1-[[5-[5-(1-benzothiophen-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-chloro-4-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;1-[[5-[5-(3-chloro-4-propoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-(3-hydroxyprop-1-ynyl)-5-(6-methoxynaphthalen-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(4-phenoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-(5-quinolin-6-ylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol.

Molecular Properties

• Compound Name: 1-[[5-[5-(1-benzothiophen-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-chloro-4-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;1-[[5-[5-(3-chloro-4-propoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-(3-hydroxyprop-1-ynyl)-5-(6-methoxynaphthalen-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(4-phenoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-(5-quinolin-6-ylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol
• PubChem CID: 158107739
• Molecular Formula: C127H103Cl3F2N22O18S8
• Molecular Weight: 2626.25 g/mol
• Exact Mass: 2622.46
• IUPAC Name: 1-[[5-[5-(1-benzothiophen-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-chloro-4-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;1-[[5-[5-(3-chloro-4-propoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-(3-hydroxyprop-1-ynyl)-5-(6-methoxynaphthalen-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(4-phenoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-(5-quinolin-6-ylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol
• SMILES: C=C(O)CSc1n[nH]c(-c2ccc(-c3ccc4ncccc4c3)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(-c3cc(Cl)ccc3F)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(-c3ccc(F)c(Cl)c3)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(-c3ccc(Oc4ccccc4)cc3)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(-c3ccc4sccc4c3)o2)n1.CCCOc1ccc(-c2ccc(-c3nc(SCC(C)=O)n[nH]3)o2)cc1Cl.COc1ccc2cc(-c3oc(-c4nc(SCC(C)=O)n[nH]4)cc3C#CCO)ccc2c1
• InChI: InChI=1S/C23H19N3O4S.C21H17N3O3S.C18H18ClN3O3S.C18H14N4O2S.C17H13N3O2S2.2C15H11ClFN3O2S/c1-14(28)13-31-23-24-22(25-26-23)20-12-17(4-3-9-27)21(30-20)18-6-5-16-11-19(29-2)8-7-15(16)10-18;1-14(25)13-28-21-22-20(23-24-21)19-12-11-18(27-19)15-7-9-17(10-8-15)26-16-5-3-2-4-6-16;1-3-8-24-15-5-4-12(9-13(15)19)14-6-7-16(25-14)17-20-18(22-21-17)26-10-11(2)23;1-11(23)10-25-18-20-17(21-22-18)16-7-6-15(24-16)13-4-5-14-12(9-13)3-2-8-19-14;1-10(21)9-24-17-18-16(19-20-17)14-4-3-13(22-14)11-2-5-15-12(8-11)6-7-23-15;1-8(21)7-23-15-18-14(19-20-15)13-5-4-12(22-13)10-6-9(16)2-3-11(10)17;1-8(21)7-23-15-18-14(19-20-15)13-5-4-12(22-13)9-2-3-11(17)10(16)6-9/h5-8,10-12,27H,9,13H2,1-2H3,(H,24,25,26);2-12H,13H2,1H3,(H,22,23,24);4-7,9H,3,8,10H2,1-2H3,(H,20,21,22);2-9,23H,1,10H2,(H,20,21,22);2-8H,9H2,1H3,(H,18,19,20);2*2-6H,7H2,1H3,(H,18,19,20)
• InChIKey: FQAXHAJNZHLRAE-UHFFFAOYSA-N
• XLogP: 31.46
• TPSA: 566.43 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 41
• Rotatable Bonds: 41
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2626.25
LogP ≤ 5	31.46
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[5-(1-benzothiophen-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-chloro-4-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;1-[[5-[5-(3-chloro-4-propoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-(3-hydroxyprop-1-ynyl)-5-(6-methoxynaphthalen-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(4-phenoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-(5-quinolin-6-ylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol?

The IUPAC name of 1-[[5-[5-(1-benzothiophen-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-chloro-4-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;1-[[5-[5-(3-chloro-4-propoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-(3-hydroxyprop-1-ynyl)-5-(6-methoxynaphthalen-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(4-phenoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-(5-quinolin-6-ylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol (CID 158107739) is 1-[[5-[5-(1-benzothiophen-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-chloro-4-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;1-[[5-[5-(3-chloro-4-propoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-(3-hydroxyprop-1-ynyl)-5-(6-methoxynaphthalen-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(4-phenoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-(5-quinolin-6-ylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol.

What is the SMILES notation for 1-[[5-[5-(1-benzothiophen-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-chloro-4-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;1-[[5-[5-(3-chloro-4-propoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-(3-hydroxyprop-1-ynyl)-5-(6-methoxynaphthalen-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(4-phenoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-(5-quinolin-6-ylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol?

The canonical SMILES for 1-[[5-[5-(1-benzothiophen-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-chloro-4-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;1-[[5-[5-(3-chloro-4-propoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-(3-hydroxyprop-1-ynyl)-5-(6-methoxynaphthalen-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(4-phenoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-(5-quinolin-6-ylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol is C=C(O)CSc1n[nH]c(-c2ccc(-c3ccc4ncccc4c3)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(-c3cc(Cl)ccc3F)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(-c3ccc(F)c(Cl)c3)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(-c3ccc(Oc4ccccc4)cc3)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(-c3ccc4sccc4c3)o2)n1.CCCOc1ccc(-c2ccc(-c3nc(SCC(C)=O)n[nH]3)o2)cc1Cl.COc1ccc2cc(-c3oc(-c4nc(SCC(C)=O)n[nH]4)cc3C#CCO)ccc2c1.

What is the InChIKey of 1-[[5-[5-(1-benzothiophen-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-chloro-4-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;1-[[5-[5-(3-chloro-4-propoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-(3-hydroxyprop-1-ynyl)-5-(6-methoxynaphthalen-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(4-phenoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-(5-quinolin-6-ylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol?

The InChIKey is FQAXHAJNZHLRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S.C21H17N3O3S.C18H18ClN3O3S.C18H14N4O2S.C17H13N3O2S2.2C15H11ClFN3O2S/c1-14(28)13-31-23-24-22(25-26-23)20-12-17(4-3-9-27)21(30-20)18-6-5-16-11-19(29-2)8-7-15(16)10-18;1-14(25)13-28-21-22-20(23-24-21)19-12-11-18(27-19)15-7-9-17(10-8-15)26-16-5-3-2-4-6-16;1-3-8-24-15-5-4-12(9-13(15)19)14-6-7-16(25-14)17-20-18(22-21-17)26-10-11(2)23;1-11(23)10-25-18-20-17(21-22-18)16-7-6-15(24-16)13-4-5-14-12(9-13)3-2-8-19-14;1-10(21)9-24-17-18-16(19-20-17)14-4-3-13(22-14)11-2-5-15-12(8-11)6-7-23-15;1-8(21)7-23-15-18-14(19-20-15)13-5-4-12(22-13)10-6-9(16)2-3-11(10)17;1-8(21)7-23-15-18-14(19-20-15)13-5-4-12(22-13)9-2-3-11(17)10(16)6-9/h5-8,10-12,27H,9,13H2,1-2H3,(H,24,25,26);2-12H,13H2,1H3,(H,22,23,24);4-7,9H,3,8,10H2,1-2H3,(H,20,21,22);2-9,23H,1,10H2,(H,20,21,22);2-8H,9H2,1H3,(H,18,19,20);2*2-6H,7H2,1H3,(H,18,19,20).

What are the key properties of 1-[[5-[5-(1-benzothiophen-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-chloro-4-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;1-[[5-[5-(3-chloro-4-propoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-(3-hydroxyprop-1-ynyl)-5-(6-methoxynaphthalen-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(4-phenoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-(5-quinolin-6-ylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol?

1-[[5-[5-(1-benzothiophen-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-chloro-4-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;1-[[5-[5-(3-chloro-4-propoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-(3-hydroxyprop-1-ynyl)-5-(6-methoxynaphthalen-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(4-phenoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-(5-quinolin-6-ylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol has a molecular weight of 2626.25 g/mol, XLogP of 31.46, 41 rotatable bonds, 9 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[5-(1-benzothiophen-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-chloro-4-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;1-[[5-[5-(3-chloro-4-propoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-(3-hydroxyprop-1-ynyl)-5-(6-methoxynaphthalen-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(4-phenoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-(5-quinolin-6-ylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol is sourced from PubChem (CID 158107739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).