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

C21H16F6N6S2 — CID 3836416

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

2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-4-[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole (PubChem CID 3836416) has the molecular formula C21H16F6N6S2 and a molecular weight of 530.52 g/mol. Its IUPAC name is 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-4-[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-4-[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole
• PubChem CID: 3836416
• Molecular Formula: C21H16F6N6S2
• Molecular Weight: 530.52 g/mol
• Exact Mass: 530.08
• IUPAC Name: 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-4-[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole
• SMILES: C=CCn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1csc(-n2nc(C)cc2C(F)(F)F)n1
• InChI: InChI=1S/C21H16F6N6S2/c1-3-7-32-17(15-11-35-18(28-15)33-16(21(25,26)27)8-12(2)31-33)29-30-19(32)34-10-13-5-4-6-14(9-13)20(22,23)24/h3-6,8-9,11H,1,7,10H2,2H3
• InChIKey: ZVZCWESYHOBMSR-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 61.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.52
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-4-[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole (CID 3836416) is 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-4-[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole.

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

The canonical SMILES for 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-4-[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole is C=CCn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1csc(-n2nc(C)cc2C(F)(F)F)n1.

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

The InChIKey is ZVZCWESYHOBMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N6S2/c1-3-7-32-17(15-11-35-18(28-15)33-16(21(25,26)27)8-12(2)31-33)29-30-19(32)34-10-13-5-4-6-14(9-13)20(22,23)24/h3-6,8-9,11H,1,7,10H2,2H3.

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

2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-4-[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole has a molecular weight of 530.52 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-4-[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole is sourced from PubChem (CID 3836416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).