3-chloro-1,5-dimethylpyrazole;2-chloro-5-methylpyridine;5-chloro-2-methylpyrimidine;1,3-dimethylpyrazole;1,5-dimethylpyrazole;bis(2-methylpyridine);2-methylpyrimidine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;1-methyl-1,2,4-triazole

C54H69Cl3N18S2 — CID 161132463

About 3-chloro-1,5-dimethylpyrazole;2-chloro-5-methylpyridine;5-chloro-2-methylpyrimidine;1,3-dimethylpyrazole;1,5-dimethylpyrazole;bis(2-methylpyridine);2-methylpyrimidine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;1-methyl-1,2,4-triazole

3-chloro-1,5-dimethylpyrazole;2-chloro-5-methylpyridine;5-chloro-2-methylpyrimidine;1,3-dimethylpyrazole;1,5-dimethylpyrazole;bis(2-methylpyridine);2-methylpyrimidine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;1-methyl-1,2,4-triazole (PubChem CID 161132463) has the molecular formula C54H69Cl3N18S2 and a molecular weight of 1140.76 g/mol. Its IUPAC name is 3-chloro-1,5-dimethylpyrazole;2-chloro-5-methylpyridine;5-chloro-2-methylpyrimidine;1,3-dimethylpyrazole;1,5-dimethylpyrazole;bis(2-methylpyridine);2-methylpyrimidine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;1-methyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-chloro-1,5-dimethylpyrazole;2-chloro-5-methylpyridine;5-chloro-2-methylpyrimidine;1,3-dimethylpyrazole;1,5-dimethylpyrazole;bis(2-methylpyridine);2-methylpyrimidine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;1-methyl-1,2,4-triazole
• PubChem CID: 161132463
• Molecular Formula: C54H69Cl3N18S2
• Molecular Weight: 1140.76 g/mol
• Exact Mass: 1138.45
• IUPAC Name: 3-chloro-1,5-dimethylpyrazole;2-chloro-5-methylpyridine;5-chloro-2-methylpyrimidine;1,3-dimethylpyrazole;1,5-dimethylpyrazole;bis(2-methylpyridine);2-methylpyrimidine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;1-methyl-1,2,4-triazole
• SMILES: Cc1cc(Cl)nn1C.Cc1ccc(Cl)nc1.Cc1ccccn1.Cc1ccccn1.Cc1ccn(C)n1.Cc1ccnn1C.Cc1cscn1.Cc1ncc(Cl)cn1.Cc1ncccn1.Cc1nccs1.Cn1cncn1
• InChI: InChI=1S/C6H6ClN.2C6H7N.C5H5ClN2.C5H7ClN2.2C5H8N2.C5H6N2.2C4H5NS.C3H5N3/c1-5-2-3-6(7)8-4-5;2*1-6-4-2-3-5-7-6;1-4-7-2-5(6)3-8-4;1-4-3-5(6)7-8(4)2;1-5-3-4-7(2)6-5;1-5-3-4-6-7(5)2;1-5-6-3-2-4-7-5;1-4-2-6-3-5-4;1-4-5-2-3-6-4;1-6-3-4-2-5-6/h2-4H,1H3;2*2-5H,1H3;2-3H,1H3;3H,1-2H3;2*3-4H,1-2H3;2-4H,1H3;3*2-3H,1H3
• InChIKey: UMJISLRKFFCJQQ-UHFFFAOYSA-N
• XLogP: 12.60
• TPSA: 200.18 Ų
• H-Bond Acceptors: 20
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1140.76
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,5-dimethylpyrazole;2-chloro-5-methylpyridine;5-chloro-2-methylpyrimidine;1,3-dimethylpyrazole;1,5-dimethylpyrazole;bis(2-methylpyridine);2-methylpyrimidine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;1-methyl-1,2,4-triazole?

The IUPAC name of 3-chloro-1,5-dimethylpyrazole;2-chloro-5-methylpyridine;5-chloro-2-methylpyrimidine;1,3-dimethylpyrazole;1,5-dimethylpyrazole;bis(2-methylpyridine);2-methylpyrimidine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;1-methyl-1,2,4-triazole (CID 161132463) is 3-chloro-1,5-dimethylpyrazole;2-chloro-5-methylpyridine;5-chloro-2-methylpyrimidine;1,3-dimethylpyrazole;1,5-dimethylpyrazole;bis(2-methylpyridine);2-methylpyrimidine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;1-methyl-1,2,4-triazole.

What is the SMILES notation for 3-chloro-1,5-dimethylpyrazole;2-chloro-5-methylpyridine;5-chloro-2-methylpyrimidine;1,3-dimethylpyrazole;1,5-dimethylpyrazole;bis(2-methylpyridine);2-methylpyrimidine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;1-methyl-1,2,4-triazole?

The canonical SMILES for 3-chloro-1,5-dimethylpyrazole;2-chloro-5-methylpyridine;5-chloro-2-methylpyrimidine;1,3-dimethylpyrazole;1,5-dimethylpyrazole;bis(2-methylpyridine);2-methylpyrimidine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;1-methyl-1,2,4-triazole is Cc1cc(Cl)nn1C.Cc1ccc(Cl)nc1.Cc1ccccn1.Cc1ccccn1.Cc1ccn(C)n1.Cc1ccnn1C.Cc1cscn1.Cc1ncc(Cl)cn1.Cc1ncccn1.Cc1nccs1.Cn1cncn1.

What is the InChIKey of 3-chloro-1,5-dimethylpyrazole;2-chloro-5-methylpyridine;5-chloro-2-methylpyrimidine;1,3-dimethylpyrazole;1,5-dimethylpyrazole;bis(2-methylpyridine);2-methylpyrimidine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;1-methyl-1,2,4-triazole?

The InChIKey is UMJISLRKFFCJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN.2C6H7N.C5H5ClN2.C5H7ClN2.2C5H8N2.C5H6N2.2C4H5NS.C3H5N3/c1-5-2-3-6(7)8-4-5;2*1-6-4-2-3-5-7-6;1-4-7-2-5(6)3-8-4;1-4-3-5(6)7-8(4)2;1-5-3-4-7(2)6-5;1-5-3-4-6-7(5)2;1-5-6-3-2-4-7-5;1-4-2-6-3-5-4;1-4-5-2-3-6-4;1-6-3-4-2-5-6/h2-4H,1H3;2*2-5H,1H3;2-3H,1H3;3H,1-2H3;2*3-4H,1-2H3;2-4H,1H3;3*2-3H,1H3.

What are the key properties of 3-chloro-1,5-dimethylpyrazole;2-chloro-5-methylpyridine;5-chloro-2-methylpyrimidine;1,3-dimethylpyrazole;1,5-dimethylpyrazole;bis(2-methylpyridine);2-methylpyrimidine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;1-methyl-1,2,4-triazole?

3-chloro-1,5-dimethylpyrazole;2-chloro-5-methylpyridine;5-chloro-2-methylpyrimidine;1,3-dimethylpyrazole;1,5-dimethylpyrazole;bis(2-methylpyridine);2-methylpyrimidine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;1-methyl-1,2,4-triazole has a molecular weight of 1140.76 g/mol, XLogP of 12.60, 0 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-1,5-dimethylpyrazole;2-chloro-5-methylpyridine;5-chloro-2-methylpyrimidine;1,3-dimethylpyrazole;1,5-dimethylpyrazole;bis(2-methylpyridine);2-methylpyrimidine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;1-methyl-1,2,4-triazole is sourced from PubChem (CID 161132463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).