1-[[5-[3-(1-ethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxy-[3-(1H-indol-4-yl)-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]azanium;1-[[5-[3-(1H-isoindol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-methyl-3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-[3-(1H-pyrazol-5-yl)phenyl]phenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;hydrate

C102H91N24O15S5+ — CID 159201122

About 1-[[5-[3-(1-ethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxy-[3-(1H-indol-4-yl)-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]azanium;1-[[5-[3-(1H-isoindol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-methyl-3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-[3-(1H-pyrazol-5-yl)phenyl]phenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;hydrate

1-[[5-[3-(1-ethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxy-[3-(1H-indol-4-yl)-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]azanium;1-[[5-[3-(1H-isoindol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-methyl-3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-[3-(1H-pyrazol-5-yl)phenyl]phenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;hydrate (PubChem CID 159201122) has the molecular formula C102H91N24O15S5+ and a molecular weight of 2053.34 g/mol. Its IUPAC name is 1-[[5-[3-(1-ethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxy-[3-(1H-indol-4-yl)-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]azanium;1-[[5-[3-(1H-isoindol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-methyl-3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-[3-(1H-pyrazol-5-yl)phenyl]phenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;hydrate.

Molecular Properties

• Compound Name: 1-[[5-[3-(1-ethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxy-[3-(1H-indol-4-yl)-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]azanium;1-[[5-[3-(1H-isoindol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-methyl-3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-[3-(1H-pyrazol-5-yl)phenyl]phenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;hydrate
• PubChem CID: 159201122
• Molecular Formula: C102H91N24O15S5+
• Molecular Weight: 2053.34 g/mol
• Exact Mass: 2051.57
• IUPAC Name: 1-[[5-[3-(1-ethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxy-[3-(1H-indol-4-yl)-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]azanium;1-[[5-[3-(1H-isoindol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-methyl-3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-[3-(1H-pyrazol-5-yl)phenyl]phenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;hydrate
• SMILES: CC(=O)CSC1=NN=C(c2cc(-c3cccc(-c4ccn[nH]4)c3)cc([N+](=O)[O-])c2)C1.CC(=O)CSC1=NN=C(c2cc(-c3cccc4c3C=NC4)cc([N+](=O)[O-])c2)C1.CC(=O)CSc1n[nH]c(-c2cc(-c3ccc4c(ccn4C)c3)c(C)c([N+](=O)[O-])c2)n1.CC(=O)CSc1n[nH]c(-c2cc([NH2+]O)cc(-c3cccc4[nH]ccc34)c2)n1.CCn1ccc2cc(-c3cc(-c4nc(SCC(C)=O)n[nH]4)cc([N+](=O)[O-])c3)ccc21.O
• InChI: InChI=1S/C21H19N5O3S.C21H17N5O3S.C21H19N5O3S.C20H16N4O3S.C19H17N5O2S.H2O/c1-12(27)11-30-21-22-20(23-24-21)16-9-17(13(2)19(10-16)26(28)29)14-4-5-18-15(8-14)6-7-25(18)3;1-13(27)12-30-21-11-20(24-25-21)17-8-16(9-18(10-17)26(28)29)14-3-2-4-15(7-14)19-5-6-22-23-19;1-3-25-7-6-15-8-14(4-5-19(15)25)16-9-17(11-18(10-16)26(28)29)20-22-21(24-23-20)30-12-13(2)27;1-12(25)11-28-20-8-19(22-23-20)15-5-14(6-16(7-15)24(26)27)17-4-2-3-13-9-21-10-18(13)17;1-11(25)10-27-19-21-18(22-23-19)13-7-12(8-14(9-13)24-26)15-3-2-4-17-16(15)5-6-20-17;/h4-10H,11H2,1-3H3,(H,22,23,24);2-10H,11-12H2,1H3,(H,22,23);4-11H,3,12H2,1-2H3,(H,22,23,24);2-7,10H,8-9,11H2,1H3;2-9,20,24,26H,10H2,1H3,(H,21,22,23);1H2/p+1
• InChIKey: IANQDRJKBPZVOS-UHFFFAOYSA-O
• XLogP: 19.79
• TPSA: 567.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 30
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2053.34
LogP ≤ 5	19.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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-[3-(1-ethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxy-[3-(1H-indol-4-yl)-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]azanium;1-[[5-[3-(1H-isoindol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-methyl-3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-[3-(1H-pyrazol-5-yl)phenyl]phenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;hydrate?

The IUPAC name of 1-[[5-[3-(1-ethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxy-[3-(1H-indol-4-yl)-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]azanium;1-[[5-[3-(1H-isoindol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-methyl-3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-[3-(1H-pyrazol-5-yl)phenyl]phenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;hydrate (CID 159201122) is 1-[[5-[3-(1-ethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxy-[3-(1H-indol-4-yl)-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]azanium;1-[[5-[3-(1H-isoindol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-methyl-3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-[3-(1H-pyrazol-5-yl)phenyl]phenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;hydrate.

What is the SMILES notation for 1-[[5-[3-(1-ethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxy-[3-(1H-indol-4-yl)-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]azanium;1-[[5-[3-(1H-isoindol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-methyl-3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-[3-(1H-pyrazol-5-yl)phenyl]phenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;hydrate?

The canonical SMILES for 1-[[5-[3-(1-ethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxy-[3-(1H-indol-4-yl)-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]azanium;1-[[5-[3-(1H-isoindol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-methyl-3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-[3-(1H-pyrazol-5-yl)phenyl]phenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;hydrate is CC(=O)CSC1=NN=C(c2cc(-c3cccc(-c4ccn[nH]4)c3)cc([N+](=O)[O-])c2)C1.CC(=O)CSC1=NN=C(c2cc(-c3cccc4c3C=NC4)cc([N+](=O)[O-])c2)C1.CC(=O)CSc1n[nH]c(-c2cc(-c3ccc4c(ccn4C)c3)c(C)c([N+](=O)[O-])c2)n1.CC(=O)CSc1n[nH]c(-c2cc([NH2+]O)cc(-c3cccc4[nH]ccc34)c2)n1.CCn1ccc2cc(-c3cc(-c4nc(SCC(C)=O)n[nH]4)cc([N+](=O)[O-])c3)ccc21.O.

What is the InChIKey of 1-[[5-[3-(1-ethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxy-[3-(1H-indol-4-yl)-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]azanium;1-[[5-[3-(1H-isoindol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-methyl-3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-[3-(1H-pyrazol-5-yl)phenyl]phenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;hydrate?

The InChIKey is IANQDRJKBPZVOS-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19N5O3S.C21H17N5O3S.C21H19N5O3S.C20H16N4O3S.C19H17N5O2S.H2O/c1-12(27)11-30-21-22-20(23-24-21)16-9-17(13(2)19(10-16)26(28)29)14-4-5-18-15(8-14)6-7-25(18)3;1-13(27)12-30-21-11-20(24-25-21)17-8-16(9-18(10-17)26(28)29)14-3-2-4-15(7-14)19-5-6-22-23-19;1-3-25-7-6-15-8-14(4-5-19(15)25)16-9-17(11-18(10-16)26(28)29)20-22-21(24-23-20)30-12-13(2)27;1-12(25)11-28-20-8-19(22-23-20)15-5-14(6-16(7-15)24(26)27)17-4-2-3-13-9-21-10-18(13)17;1-11(25)10-27-19-21-18(22-23-19)13-7-12(8-14(9-13)24-26)15-3-2-4-17-16(15)5-6-20-17;/h4-10H,11H2,1-3H3,(H,22,23,24);2-10H,11-12H2,1H3,(H,22,23);4-11H,3,12H2,1-2H3,(H,22,23,24);2-7,10H,8-9,11H2,1H3;2-9,20,24,26H,10H2,1H3,(H,21,22,23);1H2/p+1.

What are the key properties of 1-[[5-[3-(1-ethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxy-[3-(1H-indol-4-yl)-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]azanium;1-[[5-[3-(1H-isoindol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-methyl-3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-[3-(1H-pyrazol-5-yl)phenyl]phenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;hydrate?

1-[[5-[3-(1-ethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxy-[3-(1H-indol-4-yl)-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]azanium;1-[[5-[3-(1H-isoindol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-methyl-3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-[3-(1H-pyrazol-5-yl)phenyl]phenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;hydrate has a molecular weight of 2053.34 g/mol, XLogP of 19.79, 30 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[3-(1-ethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxy-[3-(1H-indol-4-yl)-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]azanium;1-[[5-[3-(1H-isoindol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-methyl-3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-[3-(1H-pyrazol-5-yl)phenyl]phenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;hydrate is sourced from PubChem (CID 159201122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).