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

C27H32BrN5O3S — CID 135661062

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

7-(3-bromo-5-methoxy-4-propoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135661062) has the molecular formula C27H32BrN5O3S and a molecular weight of 586.56 g/mol. Its IUPAC name is 7-(3-bromo-5-methoxy-4-propoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(3-bromo-5-methoxy-4-propoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135661062
• Molecular Formula: C27H32BrN5O3S
• Molecular Weight: 586.56 g/mol
• Exact Mass: 585.14
• IUPAC Name: 7-(3-bromo-5-methoxy-4-propoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCOc1c(Br)cc(C2C(C(=O)Nc3cccc(C)c3)=C(C)Nc3nc(SCCC)nn32)cc1OC
• InChI: InChI=1S/C27H32BrN5O3S/c1-6-11-36-24-20(28)14-18(15-21(24)35-5)23-22(25(34)30-19-10-8-9-16(3)13-19)17(4)29-26-31-27(32-33(23)26)37-12-7-2/h8-10,13-15,23H,6-7,11-12H2,1-5H3,(H,30,34)(H,29,31,32)
• InChIKey: WVPDXASOULAMBA-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.56
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-(3-bromo-5-methoxy-4-propoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135661062) is 7-(3-bromo-5-methoxy-4-propoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-(3-bromo-5-methoxy-4-propoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCOc1c(Br)cc(C2C(C(=O)Nc3cccc(C)c3)=C(C)Nc3nc(SCCC)nn32)cc1OC.

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

The InChIKey is WVPDXASOULAMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrN5O3S/c1-6-11-36-24-20(28)14-18(15-21(24)35-5)23-22(25(34)30-19-10-8-9-16(3)13-19)17(4)29-26-31-27(32-33(23)26)37-12-7-2/h8-10,13-15,23H,6-7,11-12H2,1-5H3,(H,30,34)(H,29,31,32).

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

7-(3-bromo-5-methoxy-4-propoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 586.56 g/mol, XLogP of 6.58, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-bromo-5-methoxy-4-propoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135661062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).