butyl 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C24H24Cl2N4O3 — CID 135805697

About butyl 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

butyl 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135805697) has the molecular formula C24H24Cl2N4O3 and a molecular weight of 487.39 g/mol. Its IUPAC name is butyl 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: butyl 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135805697
• Molecular Formula: C24H24Cl2N4O3
• Molecular Weight: 487.39 g/mol
• Exact Mass: 486.12
• IUPAC Name: butyl 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCOC(=O)C1=C(C)Nc2ncnn2C1c1cccc(OCc2ccc(Cl)cc2Cl)c1
• InChI: InChI=1S/C24H24Cl2N4O3/c1-3-4-10-32-23(31)21-15(2)29-24-27-14-28-30(24)22(21)16-6-5-7-19(11-16)33-13-17-8-9-18(25)12-20(17)26/h5-9,11-12,14,22H,3-4,10,13H2,1-2H3,(H,27,28,29)
• InChIKey: WERCNEVZIYYLFM-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.39
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of butyl 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135805697) is butyl 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for butyl 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for butyl 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCOC(=O)C1=C(C)Nc2ncnn2C1c1cccc(OCc2ccc(Cl)cc2Cl)c1.

What is the InChIKey of butyl 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is WERCNEVZIYYLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N4O3/c1-3-4-10-32-23(31)21-15(2)29-24-27-14-28-30(24)22(21)16-6-5-7-19(11-16)33-13-17-8-9-18(25)12-20(17)26/h5-9,11-12,14,22H,3-4,10,13H2,1-2H3,(H,27,28,29).

What are the key properties of butyl 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

butyl 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 487.39 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135805697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).