3-[[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]-4-propyl-1H-1,2,4-triazole-5-thione

C17H16BrN5S2 — CID 44817463

About 3-[[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]-4-propyl-1H-1,2,4-triazole-5-thione

3-[[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 44817463) has the molecular formula C17H16BrN5S2 and a molecular weight of 434.39 g/mol. Its IUPAC name is 3-[[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 3-[[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]-4-propyl-1H-1,2,4-triazole-5-thione
• PubChem CID: 44817463
• Molecular Formula: C17H16BrN5S2
• Molecular Weight: 434.39 g/mol
• Exact Mass: 433.00
• IUPAC Name: 3-[[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]-4-propyl-1H-1,2,4-triazole-5-thione
• SMILES: CCCn1c(Cc2csc3nc(-c4ccc(Br)cc4)cn23)n[nH]c1=S
• InChI: InChI=1S/C17H16BrN5S2/c1-2-7-22-15(20-21-16(22)24)8-13-10-25-17-19-14(9-23(13)17)11-3-5-12(18)6-4-11/h3-6,9-10H,2,7-8H2,1H3,(H,21,24)
• InChIKey: UKTUGCRZRXCMEC-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 50.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.39
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]-4-propyl-1H-1,2,4-triazole-5-thione?

The IUPAC name of 3-[[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]-4-propyl-1H-1,2,4-triazole-5-thione (CID 44817463) is 3-[[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]-4-propyl-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 3-[[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]-4-propyl-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 3-[[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(Cc2csc3nc(-c4ccc(Br)cc4)cn23)n[nH]c1=S.

What is the InChIKey of 3-[[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]-4-propyl-1H-1,2,4-triazole-5-thione?

The InChIKey is UKTUGCRZRXCMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5S2/c1-2-7-22-15(20-21-16(22)24)8-13-10-25-17-19-14(9-23(13)17)11-3-5-12(18)6-4-11/h3-6,9-10H,2,7-8H2,1H3,(H,21,24).

What are the key properties of 3-[[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]-4-propyl-1H-1,2,4-triazole-5-thione?

3-[[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 434.39 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 44817463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).