4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile

C21H19N5S3 — CID 42974638

About 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile

4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile (PubChem CID 42974638) has the molecular formula C21H19N5S3 and a molecular weight of 437.62 g/mol. Its IUPAC name is 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile.

Molecular Properties

• Compound Name: 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
• PubChem CID: 42974638
• Molecular Formula: C21H19N5S3
• Molecular Weight: 437.62 g/mol
• Exact Mass: 437.08
• IUPAC Name: 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
• SMILES: N#CCCCSc1nnc(CSc2nc3ccccc3s2)n1Cc1ccccc1
• InChI: InChI=1S/C21H19N5S3/c22-12-6-7-13-27-20-25-24-19(26(20)14-16-8-2-1-3-9-16)15-28-21-23-17-10-4-5-11-18(17)29-21/h1-5,8-11H,6-7,13-15H2
• InChIKey: MWIPDCNXTHDUQM-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 67.39 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.62
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?

The IUPAC name of 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile (CID 42974638) is 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile.

What is the SMILES notation for 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?

The canonical SMILES for 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile is N#CCCCSc1nnc(CSc2nc3ccccc3s2)n1Cc1ccccc1.

What is the InChIKey of 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?

The InChIKey is MWIPDCNXTHDUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5S3/c22-12-6-7-13-27-20-25-24-19(26(20)14-16-8-2-1-3-9-16)15-28-21-23-17-10-4-5-11-18(17)29-21/h1-5,8-11H,6-7,13-15H2.

What are the key properties of 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?

4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile has a molecular weight of 437.62 g/mol, XLogP of 5.62, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile is sourced from PubChem (CID 42974638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).