2-chloro-4-(chloromethyl)pyridine;2-chloro-4-[[3-methyl-5-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]pyridine;2-chloro-4-[[5-methyl-3-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]pyridine;5-methyl-3-(5-phenylfuran-2-yl)-1H-1,2,4-triazole

C57H46Cl4N12O3 — CID 158819562

About 2-chloro-4-(chloromethyl)pyridine;2-chloro-4-[[3-methyl-5-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]pyridine;2-chloro-4-[[5-methyl-3-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]pyridine;5-methyl-3-(5-phenylfuran-2-yl)-1H-1,2,4-triazole

2-chloro-4-(chloromethyl)pyridine;2-chloro-4-[[3-methyl-5-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]pyridine;2-chloro-4-[[5-methyl-3-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]pyridine;5-methyl-3-(5-phenylfuran-2-yl)-1H-1,2,4-triazole (PubChem CID 158819562) has the molecular formula C57H46Cl4N12O3 and a molecular weight of 1088.89 g/mol. Its IUPAC name is 2-chloro-4-(chloromethyl)pyridine;2-chloro-4-[[3-methyl-5-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]pyridine;2-chloro-4-[[5-methyl-3-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]pyridine;5-methyl-3-(5-phenylfuran-2-yl)-1H-1,2,4-triazole.

Molecular Properties

• Compound Name: 2-chloro-4-(chloromethyl)pyridine;2-chloro-4-[[3-methyl-5-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]pyridine;2-chloro-4-[[5-methyl-3-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]pyridine;5-methyl-3-(5-phenylfuran-2-yl)-1H-1,2,4-triazole
• PubChem CID: 158819562
• Molecular Formula: C57H46Cl4N12O3
• Molecular Weight: 1088.89 g/mol
• Exact Mass: 1086.26
• IUPAC Name: 2-chloro-4-(chloromethyl)pyridine;2-chloro-4-[[3-methyl-5-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]pyridine;2-chloro-4-[[5-methyl-3-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]pyridine;5-methyl-3-(5-phenylfuran-2-yl)-1H-1,2,4-triazole
• SMILES: Cc1nc(-c2ccc(-c3ccccc3)o2)n(Cc2ccnc(Cl)c2)n1.Cc1nc(-c2ccc(-c3ccccc3)o2)n[nH]1.Cc1nc(-c2ccc(-c3ccccc3)o2)nn1Cc1ccnc(Cl)c1.ClCc1ccnc(Cl)c1
• InChI: InChI=1S/2C19H15ClN4O.C13H11N3O.C6H5Cl2N/c1-13-22-19(23-24(13)12-14-9-10-21-18(20)11-14)17-8-7-16(25-17)15-5-3-2-4-6-15;1-13-22-19(24(23-13)12-14-9-10-21-18(20)11-14)17-8-7-16(25-17)15-5-3-2-4-6-15;1-9-14-13(16-15-9)12-8-7-11(17-12)10-5-3-2-4-6-10;7-4-5-1-2-9-6(8)3-5/h2*2-11H,12H2,1H3;2-8H,1H3,(H,14,15,16);1-3H,4H2
• InChIKey: IVRRSBYWKHADMJ-UHFFFAOYSA-N
• XLogP: 14.73
• TPSA: 181.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.89
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(chloromethyl)pyridine;2-chloro-4-[[3-methyl-5-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]pyridine;2-chloro-4-[[5-methyl-3-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]pyridine;5-methyl-3-(5-phenylfuran-2-yl)-1H-1,2,4-triazole?

The IUPAC name of 2-chloro-4-(chloromethyl)pyridine;2-chloro-4-[[3-methyl-5-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]pyridine;2-chloro-4-[[5-methyl-3-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]pyridine;5-methyl-3-(5-phenylfuran-2-yl)-1H-1,2,4-triazole (CID 158819562) is 2-chloro-4-(chloromethyl)pyridine;2-chloro-4-[[3-methyl-5-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]pyridine;2-chloro-4-[[5-methyl-3-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]pyridine;5-methyl-3-(5-phenylfuran-2-yl)-1H-1,2,4-triazole.

What is the SMILES notation for 2-chloro-4-(chloromethyl)pyridine;2-chloro-4-[[3-methyl-5-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]pyridine;2-chloro-4-[[5-methyl-3-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]pyridine;5-methyl-3-(5-phenylfuran-2-yl)-1H-1,2,4-triazole?

The canonical SMILES for 2-chloro-4-(chloromethyl)pyridine;2-chloro-4-[[3-methyl-5-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]pyridine;2-chloro-4-[[5-methyl-3-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]pyridine;5-methyl-3-(5-phenylfuran-2-yl)-1H-1,2,4-triazole is Cc1nc(-c2ccc(-c3ccccc3)o2)n(Cc2ccnc(Cl)c2)n1.Cc1nc(-c2ccc(-c3ccccc3)o2)n[nH]1.Cc1nc(-c2ccc(-c3ccccc3)o2)nn1Cc1ccnc(Cl)c1.ClCc1ccnc(Cl)c1.

What is the InChIKey of 2-chloro-4-(chloromethyl)pyridine;2-chloro-4-[[3-methyl-5-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]pyridine;2-chloro-4-[[5-methyl-3-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]pyridine;5-methyl-3-(5-phenylfuran-2-yl)-1H-1,2,4-triazole?

The InChIKey is IVRRSBYWKHADMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H15ClN4O.C13H11N3O.C6H5Cl2N/c1-13-22-19(23-24(13)12-14-9-10-21-18(20)11-14)17-8-7-16(25-17)15-5-3-2-4-6-15;1-13-22-19(24(23-13)12-14-9-10-21-18(20)11-14)17-8-7-16(25-17)15-5-3-2-4-6-15;1-9-14-13(16-15-9)12-8-7-11(17-12)10-5-3-2-4-6-10;7-4-5-1-2-9-6(8)3-5/h2*2-11H,12H2,1H3;2-8H,1H3,(H,14,15,16);1-3H,4H2.

What are the key properties of 2-chloro-4-(chloromethyl)pyridine;2-chloro-4-[[3-methyl-5-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]pyridine;2-chloro-4-[[5-methyl-3-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]pyridine;5-methyl-3-(5-phenylfuran-2-yl)-1H-1,2,4-triazole?

2-chloro-4-(chloromethyl)pyridine;2-chloro-4-[[3-methyl-5-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]pyridine;2-chloro-4-[[5-methyl-3-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]pyridine;5-methyl-3-(5-phenylfuran-2-yl)-1H-1,2,4-triazole has a molecular weight of 1088.89 g/mol, XLogP of 14.73, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-(chloromethyl)pyridine;2-chloro-4-[[3-methyl-5-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]pyridine;2-chloro-4-[[5-methyl-3-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]pyridine;5-methyl-3-(5-phenylfuran-2-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 158819562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).