2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

C22H19FN4OS2 — CID 31275785

About 2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 31275785) has the molecular formula C22H19FN4OS2 and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
• PubChem CID: 31275785
• Molecular Formula: C22H19FN4OS2
• Molecular Weight: 438.55 g/mol
• Exact Mass: 438.10
• IUPAC Name: 2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
• SMILES: C=CCn1c(SCc2csc(-c3ccc(F)cc3)n2)nnc1-c1ccc(OC)cc1
• InChI: InChI=1S/C22H19FN4OS2/c1-3-12-27-20(15-6-10-19(28-2)11-7-15)25-26-22(27)30-14-18-13-29-21(24-18)16-4-8-17(23)9-5-16/h3-11,13H,1,12,14H2,2H3
• InChIKey: MCVFQPHWTNUGAB-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 52.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.55
LogP ≤ 5	5.69
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 2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?

The IUPAC name of 2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (CID 31275785) is 2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.

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

The canonical SMILES for 2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is C=CCn1c(SCc2csc(-c3ccc(F)cc3)n2)nnc1-c1ccc(OC)cc1.

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

The InChIKey is MCVFQPHWTNUGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4OS2/c1-3-12-27-20(15-6-10-19(28-2)11-7-15)25-26-22(27)30-14-18-13-29-21(24-18)16-4-8-17(23)9-5-16/h3-11,13H,1,12,14H2,2H3.

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

2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 438.55 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 31275785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).