2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole

C21H12ClN5O2S2 — CID 2878743

About 2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole

2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole (PubChem CID 2878743) has the molecular formula C21H12ClN5O2S2 and a molecular weight of 465.95 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole
• PubChem CID: 2878743
• Molecular Formula: C21H12ClN5O2S2
• Molecular Weight: 465.95 g/mol
• Exact Mass: 465.01
• IUPAC Name: 2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole
• SMILES: O=[N+]([O-])c1ccc2nc(Sc3nnc(-c4ccccc4Cl)n3-c3ccccc3)sc2c1
• InChI: InChI=1S/C21H12ClN5O2S2/c22-16-9-5-4-8-15(16)19-24-25-20(26(19)13-6-2-1-3-7-13)31-21-23-17-11-10-14(27(28)29)12-18(17)30-21/h1-12H
• InChIKey: KGRGBLJFZFUKEI-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 86.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.95
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole?

The IUPAC name of 2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole (CID 2878743) is 2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole.

What is the SMILES notation for 2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole?

The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole is O=[N+]([O-])c1ccc2nc(Sc3nnc(-c4ccccc4Cl)n3-c3ccccc3)sc2c1.

What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole?

The InChIKey is KGRGBLJFZFUKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClN5O2S2/c22-16-9-5-4-8-15(16)19-24-25-20(26(19)13-6-2-1-3-7-13)31-21-23-17-11-10-14(27(28)29)12-18(17)30-21/h1-12H.

What are the key properties of 2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole?

2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole has a molecular weight of 465.95 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole is sourced from PubChem (CID 2878743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).