benzyl 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C31H29BrCl2N4O4S — CID 135806141

About benzyl 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

benzyl 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135806141) has the molecular formula C31H29BrCl2N4O4S and a molecular weight of 704.47 g/mol. Its IUPAC name is benzyl 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135806141
• Molecular Formula: C31H29BrCl2N4O4S
• Molecular Weight: 704.47 g/mol
• Exact Mass: 702.05
• IUPAC Name: benzyl 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCSc1nc2n(n1)C(c1cc(Br)c(OCc3ccc(Cl)cc3Cl)c(OC)c1)C(C(=O)OCc1ccccc1)=C(C)N2
• InChI: InChI=1S/C31H29BrCl2N4O4S/c1-4-12-43-31-36-30-35-18(2)26(29(39)42-16-19-8-6-5-7-9-19)27(38(30)37-31)21-13-23(32)28(25(14-21)40-3)41-17-20-10-11-22(33)15-24(20)34/h5-11,13-15,27H,4,12,16-17H2,1-3H3,(H,35,36,37)
• InChIKey: OKWHEHIFQCKKOY-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.47
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of benzyl 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135806141) is benzyl 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for benzyl 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCSc1nc2n(n1)C(c1cc(Br)c(OCc3ccc(Cl)cc3Cl)c(OC)c1)C(C(=O)OCc1ccccc1)=C(C)N2.

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

The InChIKey is OKWHEHIFQCKKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BrCl2N4O4S/c1-4-12-43-31-36-30-35-18(2)26(29(39)42-16-19-8-6-5-7-9-19)27(38(30)37-31)21-13-23(32)28(25(14-21)40-3)41-17-20-10-11-22(33)15-24(20)34/h5-11,13-15,27H,4,12,16-17H2,1-3H3,(H,35,36,37).

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

benzyl 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 704.47 g/mol, XLogP of 8.47, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135806141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).