cyclohexyl 7-(5-bromo-2-phenylmethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C33H32BrClN4O3S — CID 135791396

About cyclohexyl 7-(5-bromo-2-phenylmethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

cyclohexyl 7-(5-bromo-2-phenylmethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135791396) has the molecular formula C33H32BrClN4O3S and a molecular weight of 680.07 g/mol. Its IUPAC name is cyclohexyl 7-(5-bromo-2-phenylmethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl 7-(5-bromo-2-phenylmethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135791396
• Molecular Formula: C33H32BrClN4O3S
• Molecular Weight: 680.07 g/mol
• Exact Mass: 678.11
• IUPAC Name: cyclohexyl 7-(5-bromo-2-phenylmethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC2CCCCC2)C(c2cc(Br)ccc2OCc2ccccc2)n2nc(SCc3ccccc3Cl)nc2N1
• InChI: InChI=1S/C33H32BrClN4O3S/c1-21-29(31(40)42-25-13-6-3-7-14-25)30(26-18-24(34)16-17-28(26)41-19-22-10-4-2-5-11-22)39-32(36-21)37-33(38-39)43-20-23-12-8-9-15-27(23)35/h2,4-5,8-12,15-18,25,30H,3,6-7,13-14,19-20H2,1H3,(H,36,37,38)
• InChIKey: AQVJIRUYUJQWRW-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.07
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of cyclohexyl 7-(5-bromo-2-phenylmethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135791396) is cyclohexyl 7-(5-bromo-2-phenylmethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for cyclohexyl 7-(5-bromo-2-phenylmethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC2CCCCC2)C(c2cc(Br)ccc2OCc2ccccc2)n2nc(SCc3ccccc3Cl)nc2N1.

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

The InChIKey is AQVJIRUYUJQWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32BrClN4O3S/c1-21-29(31(40)42-25-13-6-3-7-14-25)30(26-18-24(34)16-17-28(26)41-19-22-10-4-2-5-11-22)39-32(36-21)37-33(38-39)43-20-23-12-8-9-15-27(23)35/h2,4-5,8-12,15-18,25,30H,3,6-7,13-14,19-20H2,1H3,(H,36,37,38).

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

cyclohexyl 7-(5-bromo-2-phenylmethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 680.07 g/mol, XLogP of 8.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 7-(5-bromo-2-phenylmethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135791396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).