2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide

C22H20Cl3N5O3 — CID 504986

About 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide

2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide (PubChem CID 504986) has the molecular formula C22H20Cl3N5O3 and a molecular weight of 508.79 g/mol. Its IUPAC name is 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
• PubChem CID: 504986
• Molecular Formula: C22H20Cl3N5O3
• Molecular Weight: 508.79 g/mol
• Exact Mass: 507.06
• IUPAC Name: 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
• SMILES: Cc1nc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(C(=O)N(C)C)c(Cl)c2)n[nH]1
• InChI: InChI=1S/C22H20Cl3N5O3/c1-12-26-21(28-27-12)19(31)10-20(32)30(11-13-4-7-16(23)18(25)8-13)14-5-6-15(17(24)9-14)22(33)29(2)3/h4-9H,10-11H2,1-3H3,(H,26,27,28)
• InChIKey: QGLYLCHOPZSFDY-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.79
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?

The IUPAC name of 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide (CID 504986) is 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide.

What is the SMILES notation for 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?

The canonical SMILES for 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide is Cc1nc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(C(=O)N(C)C)c(Cl)c2)n[nH]1.

What is the InChIKey of 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?

The InChIKey is QGLYLCHOPZSFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl3N5O3/c1-12-26-21(28-27-12)19(31)10-20(32)30(11-13-4-7-16(23)18(25)8-13)14-5-6-15(17(24)9-14)22(33)29(2)3/h4-9H,10-11H2,1-3H3,(H,26,27,28).

What are the key properties of 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?

2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide has a molecular weight of 508.79 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 504986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).