4-[3-[(4,5-dibromo-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-N,N-dimethylaniline

C17H13Br2N5S3 — CID 18708656

About 4-[3-[(4,5-dibromo-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-N,N-dimethylaniline

4-[3-[(4,5-dibromo-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-N,N-dimethylaniline (PubChem CID 18708656) has the molecular formula C17H13Br2N5S3 and a molecular weight of 543.34 g/mol. Its IUPAC name is 4-[3-[(4,5-dibromo-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[3-[(4,5-dibromo-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-N,N-dimethylaniline
• PubChem CID: 18708656
• Molecular Formula: C17H13Br2N5S3
• Molecular Weight: 543.34 g/mol
• Exact Mass: 540.87
• IUPAC Name: 4-[3-[(4,5-dibromo-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-N,N-dimethylaniline
• SMILES: CN(C)c1ccc(-n2c(Sc3nc(Br)c(Br)s3)nnc2-c2cccs2)cc1
• InChI: InChI=1S/C17H13Br2N5S3/c1-23(2)10-5-7-11(8-6-10)24-15(12-4-3-9-25-12)21-22-16(24)27-17-20-13(18)14(19)26-17/h3-9H,1-2H3
• InChIKey: UVCNVJPUEPTQPU-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 46.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.34
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4,5-dibromo-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-N,N-dimethylaniline?

The IUPAC name of 4-[3-[(4,5-dibromo-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-N,N-dimethylaniline (CID 18708656) is 4-[3-[(4,5-dibromo-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-N,N-dimethylaniline.

What is the SMILES notation for 4-[3-[(4,5-dibromo-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-N,N-dimethylaniline?

The canonical SMILES for 4-[3-[(4,5-dibromo-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-N,N-dimethylaniline is CN(C)c1ccc(-n2c(Sc3nc(Br)c(Br)s3)nnc2-c2cccs2)cc1.

What is the InChIKey of 4-[3-[(4,5-dibromo-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-N,N-dimethylaniline?

The InChIKey is UVCNVJPUEPTQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Br2N5S3/c1-23(2)10-5-7-11(8-6-10)24-15(12-4-3-9-25-12)21-22-16(24)27-17-20-13(18)14(19)26-17/h3-9H,1-2H3.

What are the key properties of 4-[3-[(4,5-dibromo-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-N,N-dimethylaniline?

4-[3-[(4,5-dibromo-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-N,N-dimethylaniline has a molecular weight of 543.34 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(4,5-dibromo-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-N,N-dimethylaniline is sourced from PubChem (CID 18708656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).