7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C32H33BrClN5O4S — CID 135806339

About 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135806339) has the molecular formula C32H33BrClN5O4S and a molecular weight of 699.07 g/mol. Its IUPAC name is 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135806339
• Molecular Formula: C32H33BrClN5O4S
• Molecular Weight: 699.07 g/mol
• Exact Mass: 697.11
• IUPAC Name: 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCSc1nc2n(n1)C(c1cc(Br)c(OCc3ccc(Cl)cc3)c(OCC)c1)C(C(=O)Nc1ccccc1OC)=C(C)N2
• InChI: InChI=1S/C32H33BrClN5O4S/c1-5-15-44-32-37-31-35-19(3)27(30(40)36-24-9-7-8-10-25(24)41-4)28(39(31)38-32)21-16-23(33)29(26(17-21)42-6-2)43-18-20-11-13-22(34)14-12-20/h7-14,16-17,28H,5-6,15,18H2,1-4H3,(H,36,40)(H,35,37,38)
• InChIKey: MVJUASRAAMEDJQ-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.07
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135806339) is 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCSc1nc2n(n1)C(c1cc(Br)c(OCc3ccc(Cl)cc3)c(OCC)c1)C(C(=O)Nc1ccccc1OC)=C(C)N2.

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

The InChIKey is MVJUASRAAMEDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33BrClN5O4S/c1-5-15-44-32-37-31-35-19(3)27(30(40)36-24-9-7-8-10-25(24)41-4)28(39(31)38-32)21-16-23(33)29(26(17-21)42-6-2)43-18-20-11-13-22(34)14-12-20/h7-14,16-17,28H,5-6,15,18H2,1-4H3,(H,36,40)(H,35,37,38).

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

7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 699.07 g/mol, XLogP of 8.11, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135806339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).