propyl 7-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C23H22BrClN4O3 — CID 135826065

About propyl 7-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

propyl 7-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135826065) has the molecular formula C23H22BrClN4O3 and a molecular weight of 517.81 g/mol. Its IUPAC name is propyl 7-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propyl 7-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135826065
• Molecular Formula: C23H22BrClN4O3
• Molecular Weight: 517.81 g/mol
• Exact Mass: 516.06
• IUPAC Name: propyl 7-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCOC(=O)C1=C(C)Nc2ncnn2C1c1cc(Br)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C23H22BrClN4O3/c1-3-10-31-22(30)20-14(2)28-23-26-13-27-29(23)21(20)17-11-16(24)8-9-19(17)32-12-15-6-4-5-7-18(15)25/h4-9,11,13,21H,3,10,12H2,1-2H3,(H,26,27,28)
• InChIKey: IVOKZSMWRVJPSA-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.81
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of propyl 7-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135826065) is propyl 7-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propyl 7-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCOC(=O)C1=C(C)Nc2ncnn2C1c1cc(Br)ccc1OCc1ccccc1Cl.

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

The InChIKey is IVOKZSMWRVJPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClN4O3/c1-3-10-31-22(30)20-14(2)28-23-26-13-27-29(23)21(20)17-11-16(24)8-9-19(17)32-12-15-6-4-5-7-18(15)25/h4-9,11,13,21H,3,10,12H2,1-2H3,(H,26,27,28).

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

propyl 7-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 517.81 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 7-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135826065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).