1-[[5-(3-dibenzofuran-4-yl-5-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,2-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;4-methyl-5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carbonitrile;4-methyl-5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carboxamide

C86H69N21O14S4 — CID 159336106

About 1-[[5-(3-dibenzofuran-4-yl-5-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,2-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;4-methyl-5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carbonitrile;4-methyl-5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carboxamide

1-[[5-(3-dibenzofuran-4-yl-5-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,2-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;4-methyl-5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carbonitrile;4-methyl-5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carboxamide (PubChem CID 159336106) has the molecular formula C86H69N21O14S4 and a molecular weight of 1748.90 g/mol. Its IUPAC name is 1-[[5-(3-dibenzofuran-4-yl-5-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,2-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;4-methyl-5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carbonitrile;4-methyl-5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 1-[[5-(3-dibenzofuran-4-yl-5-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,2-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;4-methyl-5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carbonitrile;4-methyl-5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carboxamide
• PubChem CID: 159336106
• Molecular Formula: C86H69N21O14S4
• Molecular Weight: 1748.90 g/mol
• Exact Mass: 1747.42
• IUPAC Name: 1-[[5-(3-dibenzofuran-4-yl-5-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,2-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;4-methyl-5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carbonitrile;4-methyl-5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carboxamide
• SMILES: CC(=O)CSc1n[nH]c(-c2cc(-c3ccc4[nH]c(C#N)cc4c3C)cc([N+](=O)[O-])c2)n1.CC(=O)CSc1n[nH]c(-c2cc(-c3ccc4[nH]c(C(N)=O)cc4c3C)cc([N+](=O)[O-])c2)n1.CC(=O)CSc1n[nH]c(-c2cc(-c3ccc4c(c3)cc(C)n4C)cc([N+](=O)[O-])c2)n1.CC(=O)CSc1n[nH]c(-c2cc(-c3cccc4c3oc3ccccc34)cc([N+](=O)[O-])c2)n1
• InChI: InChI=1S/C23H16N4O4S.C21H18N6O4S.C21H16N6O3S.C21H19N5O3S/c1-13(28)12-32-23-24-22(25-26-23)15-9-14(10-16(11-15)27(29)30)17-6-4-7-19-18-5-2-3-8-20(18)31-21(17)19;1-10(28)9-32-21-24-20(25-26-21)13-5-12(6-14(7-13)27(30)31)15-3-4-17-16(11(15)2)8-18(23-17)19(22)29;1-11(28)10-31-21-24-20(25-26-21)14-5-13(6-16(7-14)27(29)30)17-3-4-19-18(12(17)2)8-15(9-22)23-19;1-12-6-16-7-14(4-5-19(16)25(12)3)15-8-17(10-18(9-15)26(28)29)20-22-21(24-23-20)30-11-13(2)27/h2-11H,12H2,1H3,(H,24,25,26);3-8,23H,9H2,1-2H3,(H2,22,29)(H,24,25,26);3-8,23H,10H2,1-2H3,(H,24,25,26);4-10H,11H2,1-3H3,(H,22,23,24)
• InChIKey: LFOAAFMVESNUOU-UHFFFAOYSA-N
• XLogP: 18.16
• TPSA: 523.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1748.90
LogP ≤ 5	18.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'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-(3-dibenzofuran-4-yl-5-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,2-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;4-methyl-5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carbonitrile;4-methyl-5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carboxamide?

The IUPAC name of 1-[[5-(3-dibenzofuran-4-yl-5-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,2-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;4-methyl-5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carbonitrile;4-methyl-5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carboxamide (CID 159336106) is 1-[[5-(3-dibenzofuran-4-yl-5-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,2-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;4-methyl-5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carbonitrile;4-methyl-5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carboxamide.

What is the SMILES notation for 1-[[5-(3-dibenzofuran-4-yl-5-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,2-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;4-methyl-5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carbonitrile;4-methyl-5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carboxamide?

The canonical SMILES for 1-[[5-(3-dibenzofuran-4-yl-5-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,2-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;4-methyl-5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carbonitrile;4-methyl-5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carboxamide is CC(=O)CSc1n[nH]c(-c2cc(-c3ccc4[nH]c(C#N)cc4c3C)cc([N+](=O)[O-])c2)n1.CC(=O)CSc1n[nH]c(-c2cc(-c3ccc4[nH]c(C(N)=O)cc4c3C)cc([N+](=O)[O-])c2)n1.CC(=O)CSc1n[nH]c(-c2cc(-c3ccc4c(c3)cc(C)n4C)cc([N+](=O)[O-])c2)n1.CC(=O)CSc1n[nH]c(-c2cc(-c3cccc4c3oc3ccccc34)cc([N+](=O)[O-])c2)n1.

What is the InChIKey of 1-[[5-(3-dibenzofuran-4-yl-5-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,2-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;4-methyl-5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carbonitrile;4-methyl-5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carboxamide?

The InChIKey is LFOAAFMVESNUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O4S.C21H18N6O4S.C21H16N6O3S.C21H19N5O3S/c1-13(28)12-32-23-24-22(25-26-23)15-9-14(10-16(11-15)27(29)30)17-6-4-7-19-18-5-2-3-8-20(18)31-21(17)19;1-10(28)9-32-21-24-20(25-26-21)13-5-12(6-14(7-13)27(30)31)15-3-4-17-16(11(15)2)8-18(23-17)19(22)29;1-11(28)10-31-21-24-20(25-26-21)14-5-13(6-16(7-14)27(29)30)17-3-4-19-18(12(17)2)8-15(9-22)23-19;1-12-6-16-7-14(4-5-19(16)25(12)3)15-8-17(10-18(9-15)26(28)29)20-22-21(24-23-20)30-11-13(2)27/h2-11H,12H2,1H3,(H,24,25,26);3-8,23H,9H2,1-2H3,(H2,22,29)(H,24,25,26);3-8,23H,10H2,1-2H3,(H,24,25,26);4-10H,11H2,1-3H3,(H,22,23,24).

What are the key properties of 1-[[5-(3-dibenzofuran-4-yl-5-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,2-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;4-methyl-5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carbonitrile;4-methyl-5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carboxamide?

1-[[5-(3-dibenzofuran-4-yl-5-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,2-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;4-methyl-5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carbonitrile;4-methyl-5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carboxamide has a molecular weight of 1748.90 g/mol, XLogP of 18.16, 25 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(3-dibenzofuran-4-yl-5-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,2-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;4-methyl-5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carbonitrile;4-methyl-5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 159336106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).