4-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole

C23H20F2N4OS2 — CID 19643281

About 4-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole

4-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole (PubChem CID 19643281) has the molecular formula C23H20F2N4OS2 and a molecular weight of 470.57 g/mol. Its IUPAC name is 4-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole.

Molecular Properties

• Compound Name: 4-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
• PubChem CID: 19643281
• Molecular Formula: C23H20F2N4OS2
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.10
• IUPAC Name: 4-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
• SMILES: C=CCn1c(SCc2csc(-c3ccccc3C)n2)nnc1-c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C23H20F2N4OS2/c1-3-12-29-20(16-8-10-18(11-9-16)30-22(24)25)27-28-23(29)32-14-17-13-31-21(26-17)19-7-5-4-6-15(19)2/h3-11,13,22H,1,12,14H2,2H3
• InChIKey: MRHFZSBFAMDJDT-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 52.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole?

The IUPAC name of 4-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole (CID 19643281) is 4-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole.

What is the SMILES notation for 4-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole?

The canonical SMILES for 4-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole is C=CCn1c(SCc2csc(-c3ccccc3C)n2)nnc1-c1ccc(OC(F)F)cc1.

What is the InChIKey of 4-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole?

The InChIKey is MRHFZSBFAMDJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4OS2/c1-3-12-29-20(16-8-10-18(11-9-16)30-22(24)25)27-28-23(29)32-14-17-13-31-21(26-17)19-7-5-4-6-15(19)2/h3-11,13,22H,1,12,14H2,2H3.

What are the key properties of 4-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole?

4-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole has a molecular weight of 470.57 g/mol, XLogP of 6.46, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole is sourced from PubChem (CID 19643281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).