1-[[5-[3-(1H-inden-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-6-yl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-(3-phenyl-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;oxido-[3-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]-5-[4-(1H-pyrazol-5-yl)phenyl]phenyl]azanium;hydroxide;hydrate

C108H94N22O15S5 — CID 159644170

About 1-[[5-[3-(1H-inden-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-6-yl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-(3-phenyl-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;oxido-[3-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]-5-[4-(1H-pyrazol-5-yl)phenyl]phenyl]azanium;hydroxide;hydrate

1-[[5-[3-(1H-inden-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-6-yl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-(3-phenyl-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;oxido-[3-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]-5-[4-(1H-pyrazol-5-yl)phenyl]phenyl]azanium;hydroxide;hydrate (PubChem CID 159644170) has the molecular formula C108H94N22O15S5 and a molecular weight of 2100.41 g/mol. Its IUPAC name is 1-[[5-[3-(1H-inden-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-6-yl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-(3-phenyl-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;oxido-[3-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]-5-[4-(1H-pyrazol-5-yl)phenyl]phenyl]azanium;hydroxide;hydrate.

Molecular Properties

• Compound Name: 1-[[5-[3-(1H-inden-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-6-yl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-(3-phenyl-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;oxido-[3-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]-5-[4-(1H-pyrazol-5-yl)phenyl]phenyl]azanium;hydroxide;hydrate
• PubChem CID: 159644170
• Molecular Formula: C108H94N22O15S5
• Molecular Weight: 2100.41 g/mol
• Exact Mass: 2098.59
• IUPAC Name: 1-[[5-[3-(1H-inden-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-6-yl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-(3-phenyl-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;oxido-[3-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]-5-[4-(1H-pyrazol-5-yl)phenyl]phenyl]azanium;hydroxide;hydrate
• SMILES: CC(=O)CSC1=NN=C(c2cc([NH2+][O-])cc(-c3ccc(-c4ccn[nH]4)cc3)c2)C1.CC(=O)CSC1=[NH+]N=C(c2cc(N=O)cc(-c3ccc4ccn(C)c4c3)c2)C1.CC(=O)CSc1n[nH]c(-c2cc(-c3ccc4c(c3)C(c3ccccc3)=CC4)cc([N+](=O)[O-])c2)n1.CC(=O)CSc1n[nH]c(-c2cc(-c3ccc4c(c3)C=CC4)cc([N+](=O)[O-])c2)n1.CC(=O)CSc1n[nH]c(-c2cc(-c3ccc4c(ccn4C)c3)cc([N+](=O)[O-])c2)n1.O.[OH-]
• InChI: InChI=1S/C26H20N4O3S.C21H19N5O2S.C21H18N4O2S.C20H17N5O3S.C20H16N4O3S.2H2O/c1-16(31)15-34-26-27-25(28-29-26)21-11-20(12-22(13-21)30(32)33)19-8-7-18-9-10-23(24(18)14-19)17-5-3-2-4-6-17;1-13(27)12-29-21-11-20(24-25-21)17-8-16(9-18(10-17)26-28)14-2-4-15(5-3-14)19-6-7-22-23-19;1-13(26)12-28-21-11-19(22-23-21)17-7-16(8-18(9-17)24-27)15-4-3-14-5-6-25(2)20(14)10-15;1-12(26)11-29-20-21-19(22-23-20)16-8-15(9-17(10-16)25(27)28)13-3-4-18-14(7-13)5-6-24(18)2;1-12(25)11-28-20-21-19(22-23-20)17-8-16(9-18(10-17)24(26)27)15-6-5-13-3-2-4-14(13)7-15;;/h2-8,10-14H,9,15H2,1H3,(H,27,28,29);2-10H,11-12,26H2,1H3,(H,22,23);3-10H,11-12H2,1-2H3;3-10H,11H2,1-2H3,(H,21,22,23);2,4-10H,3,11H2,1H3,(H,21,22,23);2*1H2
• InChIKey: FUFDUULVQAQWOJ-UHFFFAOYSA-N
• XLogP: 19.65
• TPSA: 559.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 30
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2100.41
LogP ≤ 5	19.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

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-(1H-inden-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-6-yl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-(3-phenyl-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;oxido-[3-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]-5-[4-(1H-pyrazol-5-yl)phenyl]phenyl]azanium;hydroxide;hydrate?

The IUPAC name of 1-[[5-[3-(1H-inden-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-6-yl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-(3-phenyl-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;oxido-[3-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]-5-[4-(1H-pyrazol-5-yl)phenyl]phenyl]azanium;hydroxide;hydrate (CID 159644170) is 1-[[5-[3-(1H-inden-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-6-yl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-(3-phenyl-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;oxido-[3-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]-5-[4-(1H-pyrazol-5-yl)phenyl]phenyl]azanium;hydroxide;hydrate.

What is the SMILES notation for 1-[[5-[3-(1H-inden-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-6-yl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-(3-phenyl-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;oxido-[3-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]-5-[4-(1H-pyrazol-5-yl)phenyl]phenyl]azanium;hydroxide;hydrate?

The canonical SMILES for 1-[[5-[3-(1H-inden-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-6-yl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-(3-phenyl-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;oxido-[3-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]-5-[4-(1H-pyrazol-5-yl)phenyl]phenyl]azanium;hydroxide;hydrate is CC(=O)CSC1=NN=C(c2cc([NH2+][O-])cc(-c3ccc(-c4ccn[nH]4)cc3)c2)C1.CC(=O)CSC1=[NH+]N=C(c2cc(N=O)cc(-c3ccc4ccn(C)c4c3)c2)C1.CC(=O)CSc1n[nH]c(-c2cc(-c3ccc4c(c3)C(c3ccccc3)=CC4)cc([N+](=O)[O-])c2)n1.CC(=O)CSc1n[nH]c(-c2cc(-c3ccc4c(c3)C=CC4)cc([N+](=O)[O-])c2)n1.CC(=O)CSc1n[nH]c(-c2cc(-c3ccc4c(ccn4C)c3)cc([N+](=O)[O-])c2)n1.O.[OH-].

What is the InChIKey of 1-[[5-[3-(1H-inden-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-6-yl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-(3-phenyl-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;oxido-[3-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]-5-[4-(1H-pyrazol-5-yl)phenyl]phenyl]azanium;hydroxide;hydrate?

The InChIKey is FUFDUULVQAQWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O3S.C21H19N5O2S.C21H18N4O2S.C20H17N5O3S.C20H16N4O3S.2H2O/c1-16(31)15-34-26-27-25(28-29-26)21-11-20(12-22(13-21)30(32)33)19-8-7-18-9-10-23(24(18)14-19)17-5-3-2-4-6-17;1-13(27)12-29-21-11-20(24-25-21)17-8-16(9-18(10-17)26-28)14-2-4-15(5-3-14)19-6-7-22-23-19;1-13(26)12-28-21-11-19(22-23-21)17-7-16(8-18(9-17)24-27)15-4-3-14-5-6-25(2)20(14)10-15;1-12(26)11-29-20-21-19(22-23-20)16-8-15(9-17(10-16)25(27)28)13-3-4-18-14(7-13)5-6-24(18)2;1-12(25)11-28-20-21-19(22-23-20)17-8-16(9-18(10-17)24(26)27)15-6-5-13-3-2-4-14(13)7-15;;/h2-8,10-14H,9,15H2,1H3,(H,27,28,29);2-10H,11-12,26H2,1H3,(H,22,23);3-10H,11-12H2,1-2H3;3-10H,11H2,1-2H3,(H,21,22,23);2,4-10H,3,11H2,1H3,(H,21,22,23);2*1H2.

What are the key properties of 1-[[5-[3-(1H-inden-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-6-yl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-(3-phenyl-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;oxido-[3-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]-5-[4-(1H-pyrazol-5-yl)phenyl]phenyl]azanium;hydroxide;hydrate?

1-[[5-[3-(1H-inden-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-6-yl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-(3-phenyl-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;oxido-[3-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]-5-[4-(1H-pyrazol-5-yl)phenyl]phenyl]azanium;hydroxide;hydrate has a molecular weight of 2100.41 g/mol, XLogP of 19.65, 30 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[3-(1H-inden-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-6-yl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-(3-phenyl-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;oxido-[3-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]-5-[4-(1H-pyrazol-5-yl)phenyl]phenyl]azanium;hydroxide;hydrate is sourced from PubChem (CID 159644170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).