2-benzylsulfanyl-7-(4-bromophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C26H22BrN5OS — CID 135610657

About 2-benzylsulfanyl-7-(4-bromophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-benzylsulfanyl-7-(4-bromophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135610657) has the molecular formula C26H22BrN5OS and a molecular weight of 532.47 g/mol. Its IUPAC name is 2-benzylsulfanyl-7-(4-bromophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-benzylsulfanyl-7-(4-bromophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135610657
• Molecular Formula: C26H22BrN5OS
• Molecular Weight: 532.47 g/mol
• Exact Mass: 531.07
• IUPAC Name: 2-benzylsulfanyl-7-(4-bromophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)C(c2ccc(Br)cc2)n2nc(SCc3ccccc3)nc2N1
• InChI: InChI=1S/C26H22BrN5OS/c1-17-22(24(33)29-21-10-6-3-7-11-21)23(19-12-14-20(27)15-13-19)32-25(28-17)30-26(31-32)34-16-18-8-4-2-5-9-18/h2-15,23H,16H2,1H3,(H,29,33)(H,28,30,31)
• InChIKey: QEEUKGRDUDXYGT-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.47
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-7-(4-bromophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-benzylsulfanyl-7-(4-bromophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135610657) is 2-benzylsulfanyl-7-(4-bromophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-benzylsulfanyl-7-(4-bromophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-benzylsulfanyl-7-(4-bromophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccc(Br)cc2)n2nc(SCc3ccccc3)nc2N1.

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

The InChIKey is QEEUKGRDUDXYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN5OS/c1-17-22(24(33)29-21-10-6-3-7-11-21)23(19-12-14-20(27)15-13-19)32-25(28-17)30-26(31-32)34-16-18-8-4-2-5-9-18/h2-15,23H,16H2,1H3,(H,29,33)(H,28,30,31).

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

2-benzylsulfanyl-7-(4-bromophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 532.47 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylsulfanyl-7-(4-bromophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135610657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).