N-(2,3-dichlorophenyl)-2-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide

C20H19Cl2N5O2S — CID 3969997

About N-(2,3-dichlorophenyl)-2-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide

N-(2,3-dichlorophenyl)-2-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide (PubChem CID 3969997) has the molecular formula C20H19Cl2N5O2S and a molecular weight of 464.38 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-2-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dichlorophenyl)-2-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
• PubChem CID: 3969997
• Molecular Formula: C20H19Cl2N5O2S
• Molecular Weight: 464.38 g/mol
• Exact Mass: 463.06
• IUPAC Name: N-(2,3-dichlorophenyl)-2-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
• SMILES: Cc1cccc(NC(=O)CSc2nnc(CC(=O)Nc3cccc(Cl)c3Cl)n2C)c1
• InChI: InChI=1S/C20H19Cl2N5O2S/c1-12-5-3-6-13(9-12)23-18(29)11-30-20-26-25-16(27(20)2)10-17(28)24-15-8-4-7-14(21)19(15)22/h3-9H,10-11H2,1-2H3,(H,23,29)(H,24,28)
• InChIKey: ZPBSZEFNYSJXIV-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.38
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichlorophenyl)-2-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?

The IUPAC name of N-(2,3-dichlorophenyl)-2-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide (CID 3969997) is N-(2,3-dichlorophenyl)-2-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide.

What is the SMILES notation for N-(2,3-dichlorophenyl)-2-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?

The canonical SMILES for N-(2,3-dichlorophenyl)-2-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide is Cc1cccc(NC(=O)CSc2nnc(CC(=O)Nc3cccc(Cl)c3Cl)n2C)c1.

What is the InChIKey of N-(2,3-dichlorophenyl)-2-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?

The InChIKey is ZPBSZEFNYSJXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5O2S/c1-12-5-3-6-13(9-12)23-18(29)11-30-20-26-25-16(27(20)2)10-17(28)24-15-8-4-7-14(21)19(15)22/h3-9H,10-11H2,1-2H3,(H,23,29)(H,24,28).

What are the key properties of N-(2,3-dichlorophenyl)-2-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?

N-(2,3-dichlorophenyl)-2-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide has a molecular weight of 464.38 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dichlorophenyl)-2-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 3969997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).