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

C31H29BrCl2N4O4S — CID 135664092

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

propyl 7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135664092) has the molecular formula C31H29BrCl2N4O4S and a molecular weight of 704.47 g/mol. Its IUPAC name is propyl 7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-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-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135664092
• Molecular Formula: C31H29BrCl2N4O4S
• Molecular Weight: 704.47 g/mol
• Exact Mass: 702.05
• IUPAC Name: propyl 7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-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(OCc2ccccc2Cl)c(OC)c1
• InChI: InChI=1S/C31H29BrCl2N4O4S/c1-4-13-41-29(39)26-18(2)35-30-36-31(43-17-20-10-6-8-12-24(20)34)37-38(30)27(26)21-14-22(32)28(25(15-21)40-3)42-16-19-9-5-7-11-23(19)33/h5-12,14-15,27H,4,13,16-17H2,1-3H3,(H,35,36,37)
• InChIKey: NLOJYQKRNPYCMZ-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 propyl 7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-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-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135664092) is propyl 7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-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-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-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-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-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(OCc2ccccc2Cl)c(OC)c1.

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

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

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

propyl 7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-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 propyl 7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135664092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).