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

C35H30BrCl2N5O2S — CID 135790932

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

7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135790932) has the molecular formula C35H30BrCl2N5O2S and a molecular weight of 735.54 g/mol. Its IUPAC name is 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135790932
• Molecular Formula: C35H30BrCl2N5O2S
• Molecular Weight: 735.54 g/mol
• Exact Mass: 733.07
• IUPAC Name: 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2cccc(C)c2C)C(c2cc(Br)ccc2OCc2ccc(Cl)cc2)n2nc(SCc3ccccc3Cl)nc2N1
• InChI: InChI=1S/C35H30BrCl2N5O2S/c1-20-7-6-10-29(21(20)2)40-33(44)31-22(3)39-34-41-35(46-19-24-8-4-5-9-28(24)38)42-43(34)32(31)27-17-25(36)13-16-30(27)45-18-23-11-14-26(37)15-12-23/h4-17,32H,18-19H2,1-3H3,(H,40,44)(H,39,41,42)
• InChIKey: URDUUKDPIZVUTH-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.54
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135790932) is 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2cccc(C)c2C)C(c2cc(Br)ccc2OCc2ccc(Cl)cc2)n2nc(SCc3ccccc3Cl)nc2N1.

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

The InChIKey is URDUUKDPIZVUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30BrCl2N5O2S/c1-20-7-6-10-29(21(20)2)40-33(44)31-22(3)39-34-41-35(46-19-24-8-4-5-9-28(24)38)42-43(34)32(31)27-17-25(36)13-16-30(27)45-18-23-11-14-26(37)15-12-23/h4-17,32H,18-19H2,1-3H3,(H,40,44)(H,39,41,42).

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

7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 735.54 g/mol, XLogP of 9.76, 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-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135790932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).