4-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole

C19H14F6N6S2 — CID 3362647

About 4-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole

4-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole (PubChem CID 3362647) has the molecular formula C19H14F6N6S2 and a molecular weight of 504.49 g/mol. Its IUPAC name is 4-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole.

Molecular Properties

• Compound Name: 4-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
• PubChem CID: 3362647
• Molecular Formula: C19H14F6N6S2
• Molecular Weight: 504.49 g/mol
• Exact Mass: 504.06
• IUPAC Name: 4-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
• SMILES: Cc1cc(C(F)(F)F)n(-c2nc(-c3nnc(SCc4ccc(C(F)(F)F)cc4)n3C)cs2)n1
• InChI: InChI=1S/C19H14F6N6S2/c1-10-7-14(19(23,24)25)31(29-10)16-26-13(9-33-16)15-27-28-17(30(15)2)32-8-11-3-5-12(6-4-11)18(20,21)22/h3-7,9H,8H2,1-2H3
• InChIKey: PMARMEYZPVPOKE-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 61.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.49
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole?

The IUPAC name of 4-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole (CID 3362647) is 4-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole.

What is the SMILES notation for 4-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole?

The canonical SMILES for 4-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole is Cc1cc(C(F)(F)F)n(-c2nc(-c3nnc(SCc4ccc(C(F)(F)F)cc4)n3C)cs2)n1.

What is the InChIKey of 4-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole?

The InChIKey is PMARMEYZPVPOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6N6S2/c1-10-7-14(19(23,24)25)31(29-10)16-26-13(9-33-16)15-27-28-17(30(15)2)32-8-11-3-5-12(6-4-11)18(20,21)22/h3-7,9H,8H2,1-2H3.

What are the key properties of 4-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole?

4-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole has a molecular weight of 504.49 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole is sourced from PubChem (CID 3362647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).