N-[4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide

C24H22FN5OS2 — CID 112844708

About N-[4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide

N-[4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide (PubChem CID 112844708) has the molecular formula C24H22FN5OS2 and a molecular weight of 479.61 g/mol. Its IUPAC name is N-[4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 112844708
• Molecular Formula: C24H22FN5OS2
• Molecular Weight: 479.61 g/mol
• Exact Mass: 479.12
• IUPAC Name: N-[4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
• SMILES: C=CCn1c(SCc2csc(N(C(C)=O)c3ccc(C)cc3)n2)nnc1-c1ccccc1F
• InChI: InChI=1S/C24H22FN5OS2/c1-4-13-29-22(20-7-5-6-8-21(20)25)27-28-24(29)33-15-18-14-32-23(26-18)30(17(3)31)19-11-9-16(2)10-12-19/h4-12,14H,1,13,15H2,2-3H3
• InChIKey: VVEQPTWQPYDMNB-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 63.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.61
LogP ≤ 5	6.01
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 N-[4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?

The IUPAC name of N-[4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide (CID 112844708) is N-[4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for N-[4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide is C=CCn1c(SCc2csc(N(C(C)=O)c3ccc(C)cc3)n2)nnc1-c1ccccc1F.

What is the InChIKey of N-[4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?

The InChIKey is VVEQPTWQPYDMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5OS2/c1-4-13-29-22(20-7-5-6-8-21(20)25)27-28-24(29)33-15-18-14-32-23(26-18)30(17(3)31)19-11-9-16(2)10-12-19/h4-12,14H,1,13,15H2,2-3H3.

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

N-[4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 479.61 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 112844708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).