2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;1-methylpiperazine

C48H49ClF6N14O2S2 — CID 159535375

About 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;1-methylpiperazine

2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;1-methylpiperazine (PubChem CID 159535375) has the molecular formula C48H49ClF6N14O2S2 and a molecular weight of 1067.59 g/mol. Its IUPAC name is 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;1-methylpiperazine.

Molecular Properties

• Compound Name: 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;1-methylpiperazine
• PubChem CID: 159535375
• Molecular Formula: C48H49ClF6N14O2S2
• Molecular Weight: 1067.59 g/mol
• Exact Mass: 1066.32
• IUPAC Name: 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;1-methylpiperazine
• SMILES: CN1CCNCC1.Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)nn1Cc1ccnc(Cl)c1.Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)nn1Cc1ccnc(N2CCN(C)CC2)c1
• InChI: InChI=1S/C24H24F3N7OS.C19H13ClF3N5OS.C5H12N2/c1-16-29-22(23-30-20(15-36-23)18-3-5-19(6-4-18)35-24(25,26)27)31-34(16)14-17-7-8-28-21(13-17)33-11-9-32(2)10-12-33;1-11-25-17(27-28(11)9-12-6-7-24-16(20)8-12)18-26-15(10-30-18)13-2-4-14(5-3-13)29-19(21,22)23;1-7-4-2-6-3-5-7/h3-8,13,15H,9-12,14H2,1-2H3;2-8,10H,9H2,1H3;6H,2-5H2,1H3
• InChIKey: MDNCUPSUNIZKHT-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 153.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.59
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;1-methylpiperazine?

The IUPAC name of 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;1-methylpiperazine (CID 159535375) is 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;1-methylpiperazine.

What is the SMILES notation for 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;1-methylpiperazine?

The canonical SMILES for 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;1-methylpiperazine is CN1CCNCC1.Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)nn1Cc1ccnc(Cl)c1.Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)nn1Cc1ccnc(N2CCN(C)CC2)c1.

What is the InChIKey of 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;1-methylpiperazine?

The InChIKey is MDNCUPSUNIZKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7OS.C19H13ClF3N5OS.C5H12N2/c1-16-29-22(23-30-20(15-36-23)18-3-5-19(6-4-18)35-24(25,26)27)31-34(16)14-17-7-8-28-21(13-17)33-11-9-32(2)10-12-33;1-11-25-17(27-28(11)9-12-6-7-24-16(20)8-12)18-26-15(10-30-18)13-2-4-14(5-3-13)29-19(21,22)23;1-7-4-2-6-3-5-7/h3-8,13,15H,9-12,14H2,1-2H3;2-8,10H,9H2,1H3;6H,2-5H2,1H3.

What are the key properties of 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;1-methylpiperazine?

2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;1-methylpiperazine has a molecular weight of 1067.59 g/mol, XLogP of 9.36, 11 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;1-methylpiperazine is sourced from PubChem (CID 159535375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).