1-[[5-[5-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-hydroxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-[5-(3-nitrophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

C111H89ClF7N21O17S6 — CID 161309923

About 1-[[5-[5-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-hydroxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-[5-(3-nitrophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

1-[[5-[5-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-hydroxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-[5-(3-nitrophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 161309923) has the molecular formula C111H89ClF7N21O17S6 and a molecular weight of 2349.90 g/mol. Its IUPAC name is 1-[[5-[5-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-hydroxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-[5-(3-nitrophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[[5-[5-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-hydroxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-[5-(3-nitrophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
• PubChem CID: 161309923
• Molecular Formula: C111H89ClF7N21O17S6
• Molecular Weight: 2349.90 g/mol
• Exact Mass: 2347.46
• IUPAC Name: 1-[[5-[5-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-hydroxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-[5-(3-nitrophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
• SMILES: C=C(O)CSc1n[nH]c(-c2ccc(-c3cccc([N+](=O)[O-])c3)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(-c3cc4cc(F)ccc4[nH]3)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(-c3ccc4c(ccn4C)c3)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(-c3cccc(O)c3)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(-c3cccc(OCc4ccc(C(F)(F)F)cc4)c3)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(-c3cccc(OCc4ccc(Cl)c(C(F)(F)F)c4)c3)o2)n1
• InChI: InChI=1S/C23H17ClF3N3O3S.C23H18F3N3O3S.C18H16N4O2S.C17H13FN4O2S.C15H12N4O4S.C15H13N3O3S/c1-13(31)12-34-22-28-21(29-30-22)20-8-7-19(33-20)15-3-2-4-16(10-15)32-11-14-5-6-18(24)17(9-14)23(25,26)27;1-14(30)13-33-22-27-21(28-29-22)20-10-9-19(32-20)16-3-2-4-18(11-16)31-12-15-5-7-17(8-6-15)23(24,25)26;1-11(23)10-25-18-19-17(20-21-18)16-6-5-15(24-16)13-3-4-14-12(9-13)7-8-22(14)2;1-9(23)8-25-17-20-16(21-22-17)15-5-4-14(24-15)13-7-10-6-11(18)2-3-12(10)19-13;1-9(20)8-24-15-16-14(17-18-15)13-6-5-12(23-13)10-3-2-4-11(7-10)19(21)22;1-9(19)8-22-15-16-14(17-18-15)13-6-5-12(21-13)10-3-2-4-11(20)7-10/h2-10H,11-12H2,1H3,(H,28,29,30);2-11H,12-13H2,1H3,(H,27,28,29);3-9H,10H2,1-2H3,(H,19,20,21);2-7,19H,8H2,1H3,(H,20,21,22);2-7,20H,1,8H2,(H,16,17,18);2-7,20H,8H2,1H3,(H,16,17,18)
• InChIKey: MTMMGVQBTRHWQC-UHFFFAOYSA-N
• XLogP: 27.53
• TPSA: 536.39 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 36
• Rotatable Bonds: 37
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2349.90
LogP ≤ 5	27.53
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	36

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-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-hydroxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-[5-(3-nitrophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?

The IUPAC name of 1-[[5-[5-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-hydroxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-[5-(3-nitrophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 161309923) is 1-[[5-[5-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-hydroxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-[5-(3-nitrophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

What is the SMILES notation for 1-[[5-[5-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-hydroxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-[5-(3-nitrophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?

The canonical SMILES for 1-[[5-[5-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-hydroxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-[5-(3-nitrophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is C=C(O)CSc1n[nH]c(-c2ccc(-c3cccc([N+](=O)[O-])c3)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(-c3cc4cc(F)ccc4[nH]3)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(-c3ccc4c(ccn4C)c3)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(-c3cccc(O)c3)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(-c3cccc(OCc4ccc(C(F)(F)F)cc4)c3)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(-c3cccc(OCc4ccc(Cl)c(C(F)(F)F)c4)c3)o2)n1.

What is the InChIKey of 1-[[5-[5-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-hydroxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-[5-(3-nitrophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?

The InChIKey is MTMMGVQBTRHWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N3O3S.C23H18F3N3O3S.C18H16N4O2S.C17H13FN4O2S.C15H12N4O4S.C15H13N3O3S/c1-13(31)12-34-22-28-21(29-30-22)20-8-7-19(33-20)15-3-2-4-16(10-15)32-11-14-5-6-18(24)17(9-14)23(25,26)27;1-14(30)13-33-22-27-21(28-29-22)20-10-9-19(32-20)16-3-2-4-18(11-16)31-12-15-5-7-17(8-6-15)23(24,25)26;1-11(23)10-25-18-19-17(20-21-18)16-6-5-15(24-16)13-3-4-14-12(9-13)7-8-22(14)2;1-9(23)8-25-17-20-16(21-22-17)15-5-4-14(24-15)13-7-10-6-11(18)2-3-12(10)19-13;1-9(20)8-24-15-16-14(17-18-15)13-6-5-12(23-13)10-3-2-4-11(7-10)19(21)22;1-9(19)8-22-15-16-14(17-18-15)13-6-5-12(21-13)10-3-2-4-11(20)7-10/h2-10H,11-12H2,1H3,(H,28,29,30);2-11H,12-13H2,1H3,(H,27,28,29);3-9H,10H2,1-2H3,(H,19,20,21);2-7,19H,8H2,1H3,(H,20,21,22);2-7,20H,1,8H2,(H,16,17,18);2-7,20H,8H2,1H3,(H,16,17,18).

What are the key properties of 1-[[5-[5-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-hydroxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-[5-(3-nitrophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?

1-[[5-[5-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-hydroxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-[5-(3-nitrophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 2349.90 g/mol, XLogP of 27.53, 37 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[5-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-hydroxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-[5-(3-nitrophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 161309923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).