2-[2-(1H-benzimidazol-2-yl)-3-(1H-benzotriazol-4-yl)-4-(triazin-4-yl)-5-(1H-triazol-4-yl)tetrazolidin-1-yl]-1,3-benzothiazole

C26H18N16S — CID 141066702

About 2-[2-(1H-benzimidazol-2-yl)-3-(1H-benzotriazol-4-yl)-4-(triazin-4-yl)-5-(1H-triazol-4-yl)tetrazolidin-1-yl]-1,3-benzothiazole

2-[2-(1H-benzimidazol-2-yl)-3-(1H-benzotriazol-4-yl)-4-(triazin-4-yl)-5-(1H-triazol-4-yl)tetrazolidin-1-yl]-1,3-benzothiazole (PubChem CID 141066702) has the molecular formula C26H18N16S and a molecular weight of 586.61 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)-3-(1H-benzotriazol-4-yl)-4-(triazin-4-yl)-5-(1H-triazol-4-yl)tetrazolidin-1-yl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[2-(1H-benzimidazol-2-yl)-3-(1H-benzotriazol-4-yl)-4-(triazin-4-yl)-5-(1H-triazol-4-yl)tetrazolidin-1-yl]-1,3-benzothiazole
• PubChem CID: 141066702
• Molecular Formula: C26H18N16S
• Molecular Weight: 586.61 g/mol
• Exact Mass: 586.16
• IUPAC Name: 2-[2-(1H-benzimidazol-2-yl)-3-(1H-benzotriazol-4-yl)-4-(triazin-4-yl)-5-(1H-triazol-4-yl)tetrazolidin-1-yl]-1,3-benzothiazole
• SMILES: c1ccc2[nH]c(N3N(c4nc5ccccc5s4)C(c4c[nH]nn4)N(c4ccnnn4)N3c3cccc4[nH]nnc34)nc2c1
• InChI: InChI=1S/C26H18N16S/c1-2-7-16-15(6-1)29-25(30-16)42-40(26-31-17-8-3-4-11-21(17)43-26)24(19-14-28-37-33-19)39(22-12-13-27-36-34-22)41(42)20-10-5-9-18-23(20)35-38-32-18/h1-14,24H,(H,29,30)(H,28,33,37)(H,32,35,38)
• InChIKey: XUKSVGOYQVHTSK-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 176.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.61
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-3-(1H-benzotriazol-4-yl)-4-(triazin-4-yl)-5-(1H-triazol-4-yl)tetrazolidin-1-yl]-1,3-benzothiazole?

The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-3-(1H-benzotriazol-4-yl)-4-(triazin-4-yl)-5-(1H-triazol-4-yl)tetrazolidin-1-yl]-1,3-benzothiazole (CID 141066702) is 2-[2-(1H-benzimidazol-2-yl)-3-(1H-benzotriazol-4-yl)-4-(triazin-4-yl)-5-(1H-triazol-4-yl)tetrazolidin-1-yl]-1,3-benzothiazole.

What is the SMILES notation for 2-[2-(1H-benzimidazol-2-yl)-3-(1H-benzotriazol-4-yl)-4-(triazin-4-yl)-5-(1H-triazol-4-yl)tetrazolidin-1-yl]-1,3-benzothiazole?

The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)-3-(1H-benzotriazol-4-yl)-4-(triazin-4-yl)-5-(1H-triazol-4-yl)tetrazolidin-1-yl]-1,3-benzothiazole is c1ccc2[nH]c(N3N(c4nc5ccccc5s4)C(c4c[nH]nn4)N(c4ccnnn4)N3c3cccc4[nH]nnc34)nc2c1.

What is the InChIKey of 2-[2-(1H-benzimidazol-2-yl)-3-(1H-benzotriazol-4-yl)-4-(triazin-4-yl)-5-(1H-triazol-4-yl)tetrazolidin-1-yl]-1,3-benzothiazole?

The InChIKey is XUKSVGOYQVHTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N16S/c1-2-7-16-15(6-1)29-25(30-16)42-40(26-31-17-8-3-4-11-21(17)43-26)24(19-14-28-37-33-19)39(22-12-13-27-36-34-22)41(42)20-10-5-9-18-23(20)35-38-32-18/h1-14,24H,(H,29,30)(H,28,33,37)(H,32,35,38).

What are the key properties of 2-[2-(1H-benzimidazol-2-yl)-3-(1H-benzotriazol-4-yl)-4-(triazin-4-yl)-5-(1H-triazol-4-yl)tetrazolidin-1-yl]-1,3-benzothiazole?

2-[2-(1H-benzimidazol-2-yl)-3-(1H-benzotriazol-4-yl)-4-(triazin-4-yl)-5-(1H-triazol-4-yl)tetrazolidin-1-yl]-1,3-benzothiazole has a molecular weight of 586.61 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1H-benzimidazol-2-yl)-3-(1H-benzotriazol-4-yl)-4-(triazin-4-yl)-5-(1H-triazol-4-yl)tetrazolidin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 141066702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).