1-[[5-[3-(9H-carbazol-2-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-(3-dibenzofuran-4-yl-5-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-5-yl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-methyl-3-nitro-5-[4-(1H-pyrazol-5-yl)phenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

C88H68F3N19O11S4 — CID 158782660

About 1-[[5-[3-(9H-carbazol-2-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-(3-dibenzofuran-4-yl-5-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-5-yl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-methyl-3-nitro-5-[4-(1H-pyrazol-5-yl)phenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

1-[[5-[3-(9H-carbazol-2-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-(3-dibenzofuran-4-yl-5-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-5-yl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-methyl-3-nitro-5-[4-(1H-pyrazol-5-yl)phenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 158782660) has the molecular formula C88H68F3N19O11S4 and a molecular weight of 1752.90 g/mol. Its IUPAC name is 1-[[5-[3-(9H-carbazol-2-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-(3-dibenzofuran-4-yl-5-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-5-yl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-methyl-3-nitro-5-[4-(1H-pyrazol-5-yl)phenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[[5-[3-(9H-carbazol-2-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-(3-dibenzofuran-4-yl-5-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-5-yl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-methyl-3-nitro-5-[4-(1H-pyrazol-5-yl)phenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
• PubChem CID: 158782660
• Molecular Formula: C88H68F3N19O11S4
• Molecular Weight: 1752.90 g/mol
• Exact Mass: 1751.42
• IUPAC Name: 1-[[5-[3-(9H-carbazol-2-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-(3-dibenzofuran-4-yl-5-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-5-yl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-methyl-3-nitro-5-[4-(1H-pyrazol-5-yl)phenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
• SMILES: CC(=O)CSc1n[nH]c(-c2cc(-c3ccc(-c4ccn[nH]4)cc3)c(C)c([N+](=O)[O-])c2)n1.CC(=O)CSc1n[nH]c(-c2cc(-c3ccc4c(c3)[nH]c3ccccc34)cc([N+](=O)[O-])c2)n1.CC(=O)CSc1n[nH]c(-c2cc(-c3ccc4c(ccn4C)c3)cc(C(F)(F)F)c2)n1.CC(=O)CSc1n[nH]c(-c2cc(-c3cccc4c3oc3ccccc34)cc([N+](=O)[O-])c2)n1
• InChI: InChI=1S/C23H17N5O3S.C23H16N4O4S.C21H17F3N4OS.C21H18N6O3S/c1-13(29)12-32-23-25-22(26-27-23)16-8-15(9-17(10-16)28(30)31)14-6-7-19-18-4-2-3-5-20(18)24-21(19)11-14;1-13(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;1-12(29)11-30-20-25-19(26-27-20)16-8-15(9-17(10-16)21(22,23)24)13-3-4-18-14(7-13)5-6-28(18)2;1-12(28)11-31-21-23-20(25-26-21)16-9-17(13(2)19(10-16)27(29)30)14-3-5-15(6-4-14)18-7-8-22-24-18/h2-11,24H,12H2,1H3,(H,25,26,27);2-11H,12H2,1H3,(H,24,25,26);3-10H,11H2,1-2H3,(H,25,26,27);3-10H,11H2,1-2H3,(H,22,24)(H,23,25,26)
• InChIKey: IRGUWQITWQLHCE-UHFFFAOYSA-N
• XLogP: 20.75
• TPSA: 426.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1752.90
LogP ≤ 5	20.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

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-(9H-carbazol-2-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-(3-dibenzofuran-4-yl-5-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-5-yl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-methyl-3-nitro-5-[4-(1H-pyrazol-5-yl)phenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?

The IUPAC name of 1-[[5-[3-(9H-carbazol-2-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-(3-dibenzofuran-4-yl-5-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-5-yl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-methyl-3-nitro-5-[4-(1H-pyrazol-5-yl)phenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 158782660) is 1-[[5-[3-(9H-carbazol-2-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-(3-dibenzofuran-4-yl-5-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-5-yl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-methyl-3-nitro-5-[4-(1H-pyrazol-5-yl)phenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

What is the SMILES notation for 1-[[5-[3-(9H-carbazol-2-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-(3-dibenzofuran-4-yl-5-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-5-yl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-methyl-3-nitro-5-[4-(1H-pyrazol-5-yl)phenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?

The canonical SMILES for 1-[[5-[3-(9H-carbazol-2-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-(3-dibenzofuran-4-yl-5-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-5-yl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-methyl-3-nitro-5-[4-(1H-pyrazol-5-yl)phenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is CC(=O)CSc1n[nH]c(-c2cc(-c3ccc(-c4ccn[nH]4)cc3)c(C)c([N+](=O)[O-])c2)n1.CC(=O)CSc1n[nH]c(-c2cc(-c3ccc4c(c3)[nH]c3ccccc34)cc([N+](=O)[O-])c2)n1.CC(=O)CSc1n[nH]c(-c2cc(-c3ccc4c(ccn4C)c3)cc(C(F)(F)F)c2)n1.CC(=O)CSc1n[nH]c(-c2cc(-c3cccc4c3oc3ccccc34)cc([N+](=O)[O-])c2)n1.

What is the InChIKey of 1-[[5-[3-(9H-carbazol-2-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-(3-dibenzofuran-4-yl-5-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-5-yl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-methyl-3-nitro-5-[4-(1H-pyrazol-5-yl)phenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?

The InChIKey is IRGUWQITWQLHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O3S.C23H16N4O4S.C21H17F3N4OS.C21H18N6O3S/c1-13(29)12-32-23-25-22(26-27-23)16-8-15(9-17(10-16)28(30)31)14-6-7-19-18-4-2-3-5-20(18)24-21(19)11-14;1-13(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;1-12(29)11-30-20-25-19(26-27-20)16-8-15(9-17(10-16)21(22,23)24)13-3-4-18-14(7-13)5-6-28(18)2;1-12(28)11-31-21-23-20(25-26-21)16-9-17(13(2)19(10-16)27(29)30)14-3-5-15(6-4-14)18-7-8-22-24-18/h2-11,24H,12H2,1H3,(H,25,26,27);2-11H,12H2,1H3,(H,24,25,26);3-10H,11H2,1-2H3,(H,25,26,27);3-10H,11H2,1-2H3,(H,22,24)(H,23,25,26).

What are the key properties of 1-[[5-[3-(9H-carbazol-2-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-(3-dibenzofuran-4-yl-5-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-5-yl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-methyl-3-nitro-5-[4-(1H-pyrazol-5-yl)phenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?

1-[[5-[3-(9H-carbazol-2-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-(3-dibenzofuran-4-yl-5-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-5-yl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-methyl-3-nitro-5-[4-(1H-pyrazol-5-yl)phenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 1752.90 g/mol, XLogP of 20.75, 24 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[3-(9H-carbazol-2-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-(3-dibenzofuran-4-yl-5-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-5-yl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-methyl-3-nitro-5-[4-(1H-pyrazol-5-yl)phenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 158782660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).