1-[[5-[3-(1-ethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-indol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;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

C102H86N24O15S5 — CID 159886016

About 1-[[5-[3-(1-ethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-indol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;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

1-[[5-[3-(1-ethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-indol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;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 (PubChem CID 159886016) has the molecular formula C102H86N24O15S5 and a molecular weight of 2048.30 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;1-[[5-[3-(1H-indol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;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.

Molecular Properties

• Compound Name: 1-[[5-[3-(1-ethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-indol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;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
• PubChem CID: 159886016
• Molecular Formula: C102H86N24O15S5
• Molecular Weight: 2048.30 g/mol
• Exact Mass: 2046.53
• IUPAC Name: 1-[[5-[3-(1-ethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-indol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;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
• 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(-c3cccc4[nH]ccc34)cc([N+](=O)[O-])c2)n1.CCn1ccc2cc(-c3cc(-c4nc(SCC(C)=O)n[nH]4)cc([N+](=O)[O-])c3)ccc21
• InChI: InChI=1S/C21H19N5O3S.C21H17N5O3S.C21H19N5O3S.C20H16N4O3S.C19H15N5O3S/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)10-28-19-21-18(22-23-19)13-7-12(8-14(9-13)24(26)27)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;2-9,20H,10H2,1H3,(H,21,22,23)
• InChIKey: QFPWTSWXDDPPAU-UHFFFAOYSA-N
• XLogP: 21.94
• TPSA: 541.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 30
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2048.30
LogP ≤ 5	21.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	34

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-(1-ethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-indol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;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?

The IUPAC name of 1-[[5-[3-(1-ethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-indol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;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 (CID 159886016) is 1-[[5-[3-(1-ethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-indol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;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.

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;1-[[5-[3-(1H-indol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;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?

The canonical SMILES for 1-[[5-[3-(1-ethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-indol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;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 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(-c3cccc4[nH]ccc34)cc([N+](=O)[O-])c2)n1.CCn1ccc2cc(-c3cc(-c4nc(SCC(C)=O)n[nH]4)cc([N+](=O)[O-])c3)ccc21.

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;1-[[5-[3-(1H-indol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;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?

The InChIKey is QFPWTSWXDDPPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S.C21H17N5O3S.C21H19N5O3S.C20H16N4O3S.C19H15N5O3S/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)10-28-19-21-18(22-23-19)13-7-12(8-14(9-13)24(26)27)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;2-9,20H,10H2,1H3,(H,21,22,23).

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;1-[[5-[3-(1H-indol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;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?

1-[[5-[3-(1-ethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-indol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;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 has a molecular weight of 2048.30 g/mol, XLogP of 21.94, 30 rotatable bonds, 5 hydrogen bond donors, and 34 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;1-[[5-[3-(1H-indol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;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 is sourced from PubChem (CID 159886016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).