propyl 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C32H32BrClN4O4S — CID 135664517

About propyl 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

propyl 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135664517) has the molecular formula C32H32BrClN4O4S and a molecular weight of 684.06 g/mol. Its IUPAC name is propyl 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propyl 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135664517
• Molecular Formula: C32H32BrClN4O4S
• Molecular Weight: 684.06 g/mol
• Exact Mass: 682.10
• IUPAC Name: propyl 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1cc(Br)c(OCc2ccccc2)c(OCC)c1
• InChI: InChI=1S/C32H32BrClN4O4S/c1-4-15-41-30(39)27-20(3)35-31-36-32(43-19-22-13-9-10-14-25(22)34)37-38(31)28(27)23-16-24(33)29(26(17-23)40-5-2)42-18-21-11-7-6-8-12-21/h6-14,16-17,28H,4-5,15,18-19H2,1-3H3,(H,35,36,37)
• InChIKey: UFZJWUZFYSUYEX-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.06
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propyl 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of propyl 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135664517) is propyl 7-(3-bromo-5-ethoxy-4-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 propyl 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for propyl 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1cc(Br)c(OCc2ccccc2)c(OCC)c1.

What is the InChIKey of propyl 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is UFZJWUZFYSUYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32BrClN4O4S/c1-4-15-41-30(39)27-20(3)35-31-36-32(43-19-22-13-9-10-14-25(22)34)37-38(31)28(27)23-16-24(33)29(26(17-23)40-5-2)42-18-21-11-7-6-8-12-21/h6-14,16-17,28H,4-5,15,18-19H2,1-3H3,(H,35,36,37).

What are the key properties of propyl 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

propyl 7-(3-bromo-5-ethoxy-4-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 684.06 g/mol, XLogP of 8.21, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 7-(3-bromo-5-ethoxy-4-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 135664517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).