(7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C29H28BrN5OS — CID 136824912

About (7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136824912) has the molecular formula C29H28BrN5OS and a molecular weight of 574.55 g/mol. Its IUPAC name is (7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136824912
• Molecular Formula: C29H28BrN5OS
• Molecular Weight: 574.55 g/mol
• Exact Mass: 573.12
• IUPAC Name: (7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2cccc(Br)c2)n2nc(SCc3cccc(C)c3)nc2N1
• InChI: InChI=1S/C29H28BrN5OS/c1-17-7-5-8-21(14-17)16-37-29-33-28-31-20(4)25(27(36)32-24-12-11-18(2)13-19(24)3)26(35(28)34-29)22-9-6-10-23(30)15-22/h5-15,26H,16H2,1-4H3,(H,32,36)(H,31,33,34)/t26-/m0/s1
• InChIKey: JRISHAWNVANNPG-SANMLTNESA-N
• XLogP: 7.19
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.55
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136824912) is (7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2cccc(Br)c2)n2nc(SCc3cccc(C)c3)nc2N1.

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

The InChIKey is JRISHAWNVANNPG-SANMLTNESA-N. The full InChI is InChI=1S/C29H28BrN5OS/c1-17-7-5-8-21(14-17)16-37-29-33-28-31-20(4)25(27(36)32-24-12-11-18(2)13-19(24)3)26(35(28)34-29)22-9-6-10-23(30)15-22/h5-15,26H,16H2,1-4H3,(H,32,36)(H,31,33,34)/t26-/m0/s1.

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

(7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 574.55 g/mol, XLogP of 7.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136824912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).