N-(5-chloro-2-methoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H20ClFN4O3S — CID 17269559

About N-(5-chloro-2-methoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-chloro-2-methoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17269559) has the molecular formula C21H20ClFN4O3S and a molecular weight of 462.93 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 17269559
• Molecular Formula: C21H20ClFN4O3S
• Molecular Weight: 462.93 g/mol
• Exact Mass: 462.09
• IUPAC Name: N-(5-chloro-2-methoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC
• InChI: InChI=1S/C21H20ClFN4O3S/c1-3-10-27-19(12-30-16-7-5-15(23)6-8-16)25-26-21(27)31-13-20(28)24-17-11-14(22)4-9-18(17)29-2/h3-9,11H,1,10,12-13H2,2H3,(H,24,28)
• InChIKey: XBCRFVNYYDZRDB-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.93
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
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-(5-chloro-2-methoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17269559) is N-(5-chloro-2-methoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC.

What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is XBCRFVNYYDZRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O3S/c1-3-10-27-19(12-30-16-7-5-15(23)6-8-16)25-26-21(27)31-13-20(28)24-17-11-14(22)4-9-18(17)29-2/h3-9,11H,1,10,12-13H2,2H3,(H,24,28).

What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(5-chloro-2-methoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 462.93 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17269559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).