(E)-N-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide

C25H22FN5O2S — CID 42277366

About (E)-N-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 42277366) has the molecular formula C25H22FN5O2S and a molecular weight of 475.55 g/mol. Its IUPAC name is (E)-N-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide
• PubChem CID: 42277366
• Molecular Formula: C25H22FN5O2S
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.15
• IUPAC Name: (E)-N-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)NCc2nnc(SCc3ccncc3)n2-c2ccc(F)cc2)cc1
• InChI: InChI=1S/C25H22FN5O2S/c1-33-22-9-2-18(3-10-22)4-11-24(32)28-16-23-29-30-25(34-17-19-12-14-27-15-13-19)31(23)21-7-5-20(26)6-8-21/h2-15H,16-17H2,1H3,(H,28,32)/b11-4+
• InChIKey: QZUITCGVKWDBIM-NYYWCZLTSA-N
• XLogP: 4.43
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 42277366) is (E)-N-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NCc2nnc(SCc3ccncc3)n2-c2ccc(F)cc2)cc1.

What is the InChIKey of (E)-N-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide?

The InChIKey is QZUITCGVKWDBIM-NYYWCZLTSA-N. The full InChI is InChI=1S/C25H22FN5O2S/c1-33-22-9-2-18(3-10-22)4-11-24(32)28-16-23-29-30-25(34-17-19-12-14-27-15-13-19)31(23)21-7-5-20(26)6-8-21/h2-15H,16-17H2,1H3,(H,28,32)/b11-4+.

What are the key properties of (E)-N-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide?

(E)-N-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 475.55 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 42277366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).