7-(3-bromophenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C16H18BrN5OS — CID 135813507

About 7-(3-bromophenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(3-bromophenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135813507) has the molecular formula C16H18BrN5OS and a molecular weight of 408.33 g/mol. Its IUPAC name is 7-(3-bromophenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(3-bromophenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135813507
• Molecular Formula: C16H18BrN5OS
• Molecular Weight: 408.33 g/mol
• Exact Mass: 407.04
• IUPAC Name: 7-(3-bromophenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCSc1nc2n(n1)C(c1cccc(Br)c1)C(C(N)=O)=C(C)N2
• InChI: InChI=1S/C16H18BrN5OS/c1-3-7-24-16-20-15-19-9(2)12(14(18)23)13(22(15)21-16)10-5-4-6-11(17)8-10/h4-6,8,13H,3,7H2,1-2H3,(H2,18,23)(H,19,20,21)
• InChIKey: FWHSZYAFQQLAPG-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 85.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.33
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-(3-bromophenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135813507) is 7-(3-bromophenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-(3-bromophenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCSc1nc2n(n1)C(c1cccc(Br)c1)C(C(N)=O)=C(C)N2.

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

The InChIKey is FWHSZYAFQQLAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5OS/c1-3-7-24-16-20-15-19-9(2)12(14(18)23)13(22(15)21-16)10-5-4-6-11(17)8-10/h4-6,8,13H,3,7H2,1-2H3,(H2,18,23)(H,19,20,21).

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

7-(3-bromophenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 408.33 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-bromophenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135813507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).