3,4-dichloro-N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide

C22H20Cl3N5O2S — CID 126366985

About 3,4-dichloro-N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide

3,4-dichloro-N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 126366985) has the molecular formula C22H20Cl3N5O2S and a molecular weight of 524.86 g/mol. Its IUPAC name is 3,4-dichloro-N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 126366985
• Molecular Formula: C22H20Cl3N5O2S
• Molecular Weight: 524.86 g/mol
• Exact Mass: 523.04
• IUPAC Name: 3,4-dichloro-N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1
• InChI: InChI=1S/C22H20Cl3N5O2S/c1-3-8-30-19(11-26-21(32)14-5-7-16(23)18(25)9-14)28-29-22(30)33-12-20(31)27-15-6-4-13(2)17(24)10-15/h3-7,9-10H,1,8,11-12H2,2H3,(H,26,32)(H,27,31)
• InChIKey: SDOJQIBUJDGPLV-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.86
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide?

The IUPAC name of 3,4-dichloro-N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 126366985) is 3,4-dichloro-N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide.

What is the SMILES notation for 3,4-dichloro-N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide?

The canonical SMILES for 3,4-dichloro-N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide is C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1.

What is the InChIKey of 3,4-dichloro-N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide?

The InChIKey is SDOJQIBUJDGPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl3N5O2S/c1-3-8-30-19(11-26-21(32)14-5-7-16(23)18(25)9-14)28-29-22(30)33-12-20(31)27-15-6-4-13(2)17(24)10-15/h3-7,9-10H,1,8,11-12H2,2H3,(H,26,32)(H,27,31).

What are the key properties of 3,4-dichloro-N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide?

3,4-dichloro-N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 524.86 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 126366985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).