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

C20H16F4N6S2 — CID 3827879

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

4-[5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole (PubChem CID 3827879) has the molecular formula C20H16F4N6S2 and a molecular weight of 480.52 g/mol. Its IUPAC name is 4-[5-[(4-fluorophenyl)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-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
• PubChem CID: 3827879
• Molecular Formula: C20H16F4N6S2
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.08
• IUPAC Name: 4-[5-[(4-fluorophenyl)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(SCc2ccc(F)cc2)nnc1-c1csc(-n2nc(C)cc2C(F)(F)F)n1
• InChI: InChI=1S/C20H16F4N6S2/c1-3-8-29-17(26-27-19(29)31-10-13-4-6-14(21)7-5-13)15-11-32-18(25-15)30-16(20(22,23)24)9-12(2)28-30/h3-7,9,11H,1,8,10H2,2H3
• InChIKey: IDFWCOJJUOSFLV-UHFFFAOYSA-N
• XLogP: 5.53
• 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	480.52
LogP ≤ 5	5.53
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-[(4-fluorophenyl)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-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole (CID 3827879) is 4-[5-[(4-fluorophenyl)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-[(4-fluorophenyl)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-[(4-fluorophenyl)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(SCc2ccc(F)cc2)nnc1-c1csc(-n2nc(C)cc2C(F)(F)F)n1.

What is the InChIKey of 4-[5-[(4-fluorophenyl)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 IDFWCOJJUOSFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N6S2/c1-3-8-29-17(26-27-19(29)31-10-13-4-6-14(21)7-5-13)15-11-32-18(25-15)30-16(20(22,23)24)9-12(2)28-30/h3-7,9,11H,1,8,10H2,2H3.

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

4-[5-[(4-fluorophenyl)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 480.52 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(4-fluorophenyl)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 3827879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).