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

C27H23BrClN5O3S — CID 135791039

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

7-(4-bromo-3-hydroxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135791039) has the molecular formula C27H23BrClN5O3S and a molecular weight of 612.94 g/mol. Its IUPAC name is 7-(4-bromo-3-hydroxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(4-bromo-3-hydroxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135791039
• Molecular Formula: C27H23BrClN5O3S
• Molecular Weight: 612.94 g/mol
• Exact Mass: 611.04
• IUPAC Name: 7-(4-bromo-3-hydroxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccc(Br)c(O)c1
• InChI: InChI=1S/C27H23BrClN5O3S/c1-15-23(25(36)31-20-9-5-6-10-22(20)37-2)24(16-11-12-18(28)21(35)13-16)34-26(30-15)32-27(33-34)38-14-17-7-3-4-8-19(17)29/h3-13,24,35H,14H2,1-2H3,(H,31,36)(H,30,32,33)
• InChIKey: CUMZTEBWQIIUCA-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 101.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.94
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-(4-bromo-3-hydroxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135791039) is 7-(4-bromo-3-hydroxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-(4-bromo-3-hydroxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccc(Br)c(O)c1.

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

The InChIKey is CUMZTEBWQIIUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrClN5O3S/c1-15-23(25(36)31-20-9-5-6-10-22(20)37-2)24(16-11-12-18(28)21(35)13-16)34-26(30-15)32-27(33-34)38-14-17-7-3-4-8-19(17)29/h3-13,24,35H,14H2,1-2H3,(H,31,36)(H,30,32,33).

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

7-(4-bromo-3-hydroxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 612.94 g/mol, XLogP of 6.63, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-bromo-3-hydroxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135791039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).