[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C20H17ClF2N4O4S — CID 55509029

About [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 55509029) has the molecular formula C20H17ClF2N4O4S and a molecular weight of 482.90 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
• PubChem CID: 55509029
• Molecular Formula: C20H17ClF2N4O4S
• Molecular Weight: 482.90 g/mol
• Exact Mass: 482.06
• IUPAC Name: [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
• SMILES: Cc1ccc(-n2cnnc2SCC(=O)OCC(=O)Nc2ccccc2OC(F)F)cc1Cl
• InChI: InChI=1S/C20H17ClF2N4O4S/c1-12-6-7-13(8-14(12)21)27-11-24-26-20(27)32-10-18(29)30-9-17(28)25-15-4-2-3-5-16(15)31-19(22)23/h2-8,11,19H,9-10H2,1H3,(H,25,28)
• InChIKey: HKXINFQSDKUDMJ-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.90
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?

The IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 55509029) is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

What is the SMILES notation for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?

The canonical SMILES for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is Cc1ccc(-n2cnnc2SCC(=O)OCC(=O)Nc2ccccc2OC(F)F)cc1Cl.

What is the InChIKey of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?

The InChIKey is HKXINFQSDKUDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N4O4S/c1-12-6-7-13(8-14(12)21)27-11-24-26-20(27)32-10-18(29)30-9-17(28)25-15-4-2-3-5-16(15)31-19(22)23/h2-8,11,19H,9-10H2,1H3,(H,25,28).

What are the key properties of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 482.90 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 55509029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).