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

C21H19F3N6S2 — CID 3754375

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

4-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole (PubChem CID 3754375) has the molecular formula C21H19F3N6S2 and a molecular weight of 476.55 g/mol. Its IUPAC name is 4-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole.

Molecular Properties

• Compound Name: 4-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
• PubChem CID: 3754375
• Molecular Formula: C21H19F3N6S2
• Molecular Weight: 476.55 g/mol
• Exact Mass: 476.11
• IUPAC Name: 4-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
• SMILES: C=CCn1c(SCc2cccc(C)c2)nnc1-c1csc(-n2nc(C)cc2C(F)(F)F)n1
• InChI: InChI=1S/C21H19F3N6S2/c1-4-8-29-18(26-27-20(29)31-11-15-7-5-6-13(2)9-15)16-12-32-19(25-16)30-17(21(22,23)24)10-14(3)28-30/h4-7,9-10,12H,1,8,11H2,2-3H3
• InChIKey: PTDDPLOQWXWBDK-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 61.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.55
LogP ≤ 5	5.70
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 4-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole?

The IUPAC name of 4-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole (CID 3754375) is 4-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole.

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

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

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

The InChIKey is PTDDPLOQWXWBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6S2/c1-4-8-29-18(26-27-20(29)31-11-15-7-5-6-13(2)9-15)16-12-32-19(25-16)30-17(21(22,23)24)10-14(3)28-30/h4-7,9-10,12H,1,8,11H2,2-3H3.

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

4-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole has a molecular weight of 476.55 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole is sourced from PubChem (CID 3754375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).