1-[[5-[3-(9H-carbazol-2-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(4-hydroxy-2-methylphenyl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-indol-6-yl)-5-nitrophenyl]-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

C81H66N20O13S4 — CID 158023206

About 1-[[5-[3-(9H-carbazol-2-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(4-hydroxy-2-methylphenyl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-indol-6-yl)-5-nitrophenyl]-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-(4-hydroxy-2-methylphenyl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-indol-6-yl)-5-nitrophenyl]-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 158023206) has the molecular formula C81H66N20O13S4 and a molecular weight of 1655.81 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-(4-hydroxy-2-methylphenyl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-indol-6-yl)-5-nitrophenyl]-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-(4-hydroxy-2-methylphenyl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-indol-6-yl)-5-nitrophenyl]-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: 158023206
• Molecular Formula: C81H66N20O13S4
• Molecular Weight: 1655.81 g/mol
• Exact Mass: 1654.40
• 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-(4-hydroxy-2-methylphenyl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-indol-6-yl)-5-nitrophenyl]-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(-c3ccc(O)cc3C)cc([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(-c3ccc4cc[nH]c4c3)cc([N+](=O)[O-])c2)n1
• InChI: InChI=1S/C23H17N5O3S.C21H18N6O3S.C19H15N5O3S.C18H16N4O4S/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;1-12(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;1-11(25)10-28-19-21-18(22-23-19)15-6-14(7-16(8-15)24(26)27)13-3-2-12-4-5-20-17(12)9-13;1-10-5-15(24)3-4-16(10)12-6-13(8-14(7-12)22(25)26)17-19-18(21-20-17)27-9-11(2)23/h2-11,24H,12H2,1H3,(H,25,26,27);3-10H,11H2,1-2H3,(H,22,24)(H,23,25,26);2-9,20H,10H2,1H3,(H,21,22,23);3-8,24H,9H2,1-2H3,(H,19,20,21)
• InChIKey: FGHKKLWZGCXOBM-UHFFFAOYSA-N
• XLogP: 17.74
• TPSA: 487.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 25
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1655.81
LogP ≤ 5	17.74
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

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-(4-hydroxy-2-methylphenyl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-indol-6-yl)-5-nitrophenyl]-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-(4-hydroxy-2-methylphenyl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-indol-6-yl)-5-nitrophenyl]-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 158023206) is 1-[[5-[3-(9H-carbazol-2-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(4-hydroxy-2-methylphenyl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-indol-6-yl)-5-nitrophenyl]-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-(4-hydroxy-2-methylphenyl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-indol-6-yl)-5-nitrophenyl]-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-(4-hydroxy-2-methylphenyl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-indol-6-yl)-5-nitrophenyl]-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(-c3ccc(O)cc3C)cc([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(-c3ccc4cc[nH]c4c3)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-(4-hydroxy-2-methylphenyl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-indol-6-yl)-5-nitrophenyl]-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 FGHKKLWZGCXOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O3S.C21H18N6O3S.C19H15N5O3S.C18H16N4O4S/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;1-12(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;1-11(25)10-28-19-21-18(22-23-19)15-6-14(7-16(8-15)24(26)27)13-3-2-12-4-5-20-17(12)9-13;1-10-5-15(24)3-4-16(10)12-6-13(8-14(7-12)22(25)26)17-19-18(21-20-17)27-9-11(2)23/h2-11,24H,12H2,1H3,(H,25,26,27);3-10H,11H2,1-2H3,(H,22,24)(H,23,25,26);2-9,20H,10H2,1H3,(H,21,22,23);3-8,24H,9H2,1-2H3,(H,19,20,21).

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-(4-hydroxy-2-methylphenyl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-indol-6-yl)-5-nitrophenyl]-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-(4-hydroxy-2-methylphenyl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-indol-6-yl)-5-nitrophenyl]-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 1655.81 g/mol, XLogP of 17.74, 25 rotatable bonds, 8 hydrogen bond donors, and 26 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-(4-hydroxy-2-methylphenyl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-indol-6-yl)-5-nitrophenyl]-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 158023206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).