1-bromo-2-fluoro-4-methylbenzene;2-bromo-6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridine;5-(2-fluoro-4-methylphenyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-thiazole;5-(2-fluoro-4-methylphenyl)-1,3-thiazole;1,3-thiazole

C50H46Br2F3N11S3 — CID 160822409

About 1-bromo-2-fluoro-4-methylbenzene;2-bromo-6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridine;5-(2-fluoro-4-methylphenyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-thiazole;5-(2-fluoro-4-methylphenyl)-1,3-thiazole;1,3-thiazole

1-bromo-2-fluoro-4-methylbenzene;2-bromo-6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridine;5-(2-fluoro-4-methylphenyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-thiazole;5-(2-fluoro-4-methylphenyl)-1,3-thiazole;1,3-thiazole (PubChem CID 160822409) has the molecular formula C50H46Br2F3N11S3 and a molecular weight of 1114.00 g/mol. Its IUPAC name is 1-bromo-2-fluoro-4-methylbenzene;2-bromo-6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridine;5-(2-fluoro-4-methylphenyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-thiazole;5-(2-fluoro-4-methylphenyl)-1,3-thiazole;1,3-thiazole.

Molecular Properties

• Compound Name: 1-bromo-2-fluoro-4-methylbenzene;2-bromo-6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridine;5-(2-fluoro-4-methylphenyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-thiazole;5-(2-fluoro-4-methylphenyl)-1,3-thiazole;1,3-thiazole
• PubChem CID: 160822409
• Molecular Formula: C50H46Br2F3N11S3
• Molecular Weight: 1114.00 g/mol
• Exact Mass: 1111.14
• IUPAC Name: 1-bromo-2-fluoro-4-methylbenzene;2-bromo-6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridine;5-(2-fluoro-4-methylphenyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-thiazole;5-(2-fluoro-4-methylphenyl)-1,3-thiazole;1,3-thiazole
• SMILES: CC(C)n1cnnc1-c1cccc(Br)n1.Cc1ccc(-c2cnc(-c3cccc(-c4nncn4C(C)C)n3)s2)c(F)c1.Cc1ccc(-c2cncs2)c(F)c1.Cc1ccc(Br)c(F)c1.c1cscn1
• InChI: InChI=1S/C20H18FN5S.C10H11BrN4.C10H8FNS.C7H6BrF.C3H3NS/c1-12(2)26-11-23-25-19(26)16-5-4-6-17(24-16)20-22-10-18(27-20)14-8-7-13(3)9-15(14)21;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;1-7-2-3-8(9(11)4-7)10-5-12-6-13-10;1-5-2-3-6(8)7(9)4-5;1-2-5-3-4-1/h4-12H,1-3H3;3-7H,1-2H3;2-6H,1H3;2-4H,1H3;1-3H
• InChIKey: SFSHYUYADDUDEU-UHFFFAOYSA-N
• XLogP: 15.14
• TPSA: 125.87 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1114.00
LogP ≤ 5	15.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluoro-4-methylbenzene;2-bromo-6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridine;5-(2-fluoro-4-methylphenyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-thiazole;5-(2-fluoro-4-methylphenyl)-1,3-thiazole;1,3-thiazole?

The IUPAC name of 1-bromo-2-fluoro-4-methylbenzene;2-bromo-6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridine;5-(2-fluoro-4-methylphenyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-thiazole;5-(2-fluoro-4-methylphenyl)-1,3-thiazole;1,3-thiazole (CID 160822409) is 1-bromo-2-fluoro-4-methylbenzene;2-bromo-6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridine;5-(2-fluoro-4-methylphenyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-thiazole;5-(2-fluoro-4-methylphenyl)-1,3-thiazole;1,3-thiazole.

What is the SMILES notation for 1-bromo-2-fluoro-4-methylbenzene;2-bromo-6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridine;5-(2-fluoro-4-methylphenyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-thiazole;5-(2-fluoro-4-methylphenyl)-1,3-thiazole;1,3-thiazole?

The canonical SMILES for 1-bromo-2-fluoro-4-methylbenzene;2-bromo-6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridine;5-(2-fluoro-4-methylphenyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-thiazole;5-(2-fluoro-4-methylphenyl)-1,3-thiazole;1,3-thiazole is CC(C)n1cnnc1-c1cccc(Br)n1.Cc1ccc(-c2cnc(-c3cccc(-c4nncn4C(C)C)n3)s2)c(F)c1.Cc1ccc(-c2cncs2)c(F)c1.Cc1ccc(Br)c(F)c1.c1cscn1.

What is the InChIKey of 1-bromo-2-fluoro-4-methylbenzene;2-bromo-6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridine;5-(2-fluoro-4-methylphenyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-thiazole;5-(2-fluoro-4-methylphenyl)-1,3-thiazole;1,3-thiazole?

The InChIKey is SFSHYUYADDUDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5S.C10H11BrN4.C10H8FNS.C7H6BrF.C3H3NS/c1-12(2)26-11-23-25-19(26)16-5-4-6-17(24-16)20-22-10-18(27-20)14-8-7-13(3)9-15(14)21;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;1-7-2-3-8(9(11)4-7)10-5-12-6-13-10;1-5-2-3-6(8)7(9)4-5;1-2-5-3-4-1/h4-12H,1-3H3;3-7H,1-2H3;2-6H,1H3;2-4H,1H3;1-3H.

What are the key properties of 1-bromo-2-fluoro-4-methylbenzene;2-bromo-6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridine;5-(2-fluoro-4-methylphenyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-thiazole;5-(2-fluoro-4-methylphenyl)-1,3-thiazole;1,3-thiazole?

1-bromo-2-fluoro-4-methylbenzene;2-bromo-6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridine;5-(2-fluoro-4-methylphenyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-thiazole;5-(2-fluoro-4-methylphenyl)-1,3-thiazole;1,3-thiazole has a molecular weight of 1114.00 g/mol, XLogP of 15.14, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2-fluoro-4-methylbenzene;2-bromo-6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridine;5-(2-fluoro-4-methylphenyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-thiazole;5-(2-fluoro-4-methylphenyl)-1,3-thiazole;1,3-thiazole is sourced from PubChem (CID 160822409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).