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

C29H27BrClN5O2S — CID 135790446

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

7-(5-bromo-2-propoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135790446) has the molecular formula C29H27BrClN5O2S and a molecular weight of 624.99 g/mol. Its IUPAC name is 7-(5-bromo-2-propoxyphenyl)-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-(5-bromo-2-propoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135790446
• Molecular Formula: C29H27BrClN5O2S
• Molecular Weight: 624.99 g/mol
• Exact Mass: 623.08
• IUPAC Name: 7-(5-bromo-2-propoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCOc1ccc(Br)cc1C1C(C(=O)Nc2ccccc2)=C(C)Nc2nc(SCc3ccccc3Cl)nn21
• InChI: InChI=1S/C29H27BrClN5O2S/c1-3-15-38-24-14-13-20(30)16-22(24)26-25(27(37)33-21-10-5-4-6-11-21)18(2)32-28-34-29(35-36(26)28)39-17-19-9-7-8-12-23(19)31/h4-14,16,26H,3,15,17H2,1-2H3,(H,33,37)(H,32,34,35)
• InChIKey: QUXYFPQZJQBDMZ-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.99
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(5-bromo-2-propoxyphenyl)-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-(5-bromo-2-propoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135790446) is 7-(5-bromo-2-propoxyphenyl)-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-(5-bromo-2-propoxyphenyl)-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-(5-bromo-2-propoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCOc1ccc(Br)cc1C1C(C(=O)Nc2ccccc2)=C(C)Nc2nc(SCc3ccccc3Cl)nn21.

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

The InChIKey is QUXYFPQZJQBDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrClN5O2S/c1-3-15-38-24-14-13-20(30)16-22(24)26-25(27(37)33-21-10-5-4-6-11-21)18(2)32-28-34-29(35-36(26)28)39-17-19-9-7-8-12-23(19)31/h4-14,16,26H,3,15,17H2,1-2H3,(H,33,37)(H,32,34,35).

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

7-(5-bromo-2-propoxyphenyl)-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 624.99 g/mol, XLogP of 7.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(5-bromo-2-propoxyphenyl)-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 135790446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).