N-[2-(4-chlorophenyl)ethyl]-3-[2-(2,4-dichlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide

C24H22Cl3N5O — CID 46255757

About N-[2-(4-chlorophenyl)ethyl]-3-[2-(2,4-dichlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide

N-[2-(4-chlorophenyl)ethyl]-3-[2-(2,4-dichlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide (PubChem CID 46255757) has the molecular formula C24H22Cl3N5O and a molecular weight of 502.83 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-3-[2-(2,4-dichlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide.

Molecular Properties

• Compound Name: N-[2-(4-chlorophenyl)ethyl]-3-[2-(2,4-dichlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
• PubChem CID: 46255757
• Molecular Formula: C24H22Cl3N5O
• Molecular Weight: 502.83 g/mol
• Exact Mass: 501.09
• IUPAC Name: N-[2-(4-chlorophenyl)ethyl]-3-[2-(2,4-dichlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
• SMILES: Cc1nc2nc(-c3ccc(Cl)cc3Cl)nn2c(C)c1CCC(=O)NCCc1ccc(Cl)cc1
• InChI: InChI=1S/C24H22Cl3N5O/c1-14-19(9-10-22(33)28-12-11-16-3-5-17(25)6-4-16)15(2)32-24(29-14)30-23(31-32)20-8-7-18(26)13-21(20)27/h3-8,13H,9-12H2,1-2H3,(H,28,33)
• InChIKey: WAGDBMZXOBCUHJ-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.83
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-[2-(2,4-dichlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?

The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-[2-(2,4-dichlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide (CID 46255757) is N-[2-(4-chlorophenyl)ethyl]-3-[2-(2,4-dichlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide.

What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-3-[2-(2,4-dichlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?

The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-3-[2-(2,4-dichlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide is Cc1nc2nc(-c3ccc(Cl)cc3Cl)nn2c(C)c1CCC(=O)NCCc1ccc(Cl)cc1.

What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-3-[2-(2,4-dichlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?

The InChIKey is WAGDBMZXOBCUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl3N5O/c1-14-19(9-10-22(33)28-12-11-16-3-5-17(25)6-4-16)15(2)32-24(29-14)30-23(31-32)20-8-7-18(26)13-21(20)27/h3-8,13H,9-12H2,1-2H3,(H,28,33).

What are the key properties of N-[2-(4-chlorophenyl)ethyl]-3-[2-(2,4-dichlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?

N-[2-(4-chlorophenyl)ethyl]-3-[2-(2,4-dichlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide has a molecular weight of 502.83 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-chlorophenyl)ethyl]-3-[2-(2,4-dichlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide is sourced from PubChem (CID 46255757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).