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

C27H23ClN4O3 — CID 135825653

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

benzyl 7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135825653) has the molecular formula C27H23ClN4O3 and a molecular weight of 486.96 g/mol. Its IUPAC name is benzyl 7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135825653
• Molecular Formula: C27H23ClN4O3
• Molecular Weight: 486.96 g/mol
• Exact Mass: 486.15
• IUPAC Name: benzyl 7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)C(c2ccc(OCc3ccc(Cl)cc3)cc2)n2ncnc2N1
• InChI: InChI=1S/C27H23ClN4O3/c1-18-24(26(33)35-16-19-5-3-2-4-6-19)25(32-27(31-18)29-17-30-32)21-9-13-23(14-10-21)34-15-20-7-11-22(28)12-8-20/h2-14,17,25H,15-16H2,1H3,(H,29,30,31)
• InChIKey: RJNJOSHYNYZPHE-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.96
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of benzyl 7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135825653) is benzyl 7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for benzyl 7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccc(OCc3ccc(Cl)cc3)cc2)n2ncnc2N1.

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

The InChIKey is RJNJOSHYNYZPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O3/c1-18-24(26(33)35-16-19-5-3-2-4-6-19)25(32-27(31-18)29-17-30-32)21-9-13-23(14-10-21)34-15-20-7-11-22(28)12-8-20/h2-14,17,25H,15-16H2,1H3,(H,29,30,31).

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

benzyl 7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 486.96 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135825653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).