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

C27H23BrClN5O2S — CID 135663320

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

7-(3-bromo-4-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135663320) has the molecular formula C27H23BrClN5O2S and a molecular weight of 596.94 g/mol. Its IUPAC name is 7-(3-bromo-4-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(3-bromo-4-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135663320
• Molecular Formula: C27H23BrClN5O2S
• Molecular Weight: 596.94 g/mol
• Exact Mass: 595.04
• IUPAC Name: 7-(3-bromo-4-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1Br
• InChI: InChI=1S/C27H23BrClN5O2S/c1-16-23(25(35)31-19-9-4-3-5-10-19)24(17-12-13-22(36-2)20(28)14-17)34-26(30-16)32-27(33-34)37-15-18-8-6-7-11-21(18)29/h3-14,24H,15H2,1-2H3,(H,31,35)(H,30,32,33)
• InChIKey: HJNMTMAJDILKJW-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.94
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-(3-bromo-4-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135663320) is 7-(3-bromo-4-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-(3-bromo-4-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1Br.

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

The InChIKey is HJNMTMAJDILKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrClN5O2S/c1-16-23(25(35)31-19-9-4-3-5-10-19)24(17-12-13-22(36-2)20(28)14-17)34-26(30-16)32-27(33-34)37-15-18-8-6-7-11-21(18)29/h3-14,24H,15H2,1-2H3,(H,31,35)(H,30,32,33).

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

7-(3-bromo-4-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 596.94 g/mol, XLogP of 6.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-bromo-4-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135663320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).