cyclohexyl 2-benzylsulfanyl-7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C29H33BrN4O3S — CID 135791605

About cyclohexyl 2-benzylsulfanyl-7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

cyclohexyl 2-benzylsulfanyl-7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135791605) has the molecular formula C29H33BrN4O3S and a molecular weight of 597.58 g/mol. Its IUPAC name is cyclohexyl 2-benzylsulfanyl-7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl 2-benzylsulfanyl-7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135791605
• Molecular Formula: C29H33BrN4O3S
• Molecular Weight: 597.58 g/mol
• Exact Mass: 596.15
• IUPAC Name: cyclohexyl 2-benzylsulfanyl-7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCOc1ccc(Br)cc1C1C(C(=O)OC2CCCCC2)=C(C)Nc2nc(SCc3ccccc3)nn21
• InChI: InChI=1S/C29H33BrN4O3S/c1-3-16-36-24-15-14-21(30)17-23(24)26-25(27(35)37-22-12-8-5-9-13-22)19(2)31-28-32-29(33-34(26)28)38-18-20-10-6-4-7-11-20/h4,6-7,10-11,14-15,17,22,26H,3,5,8-9,12-13,16,18H2,1-2H3,(H,31,32,33)
• InChIKey: NMUYCMGMOIOEFY-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.58
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-benzylsulfanyl-7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of cyclohexyl 2-benzylsulfanyl-7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135791605) is cyclohexyl 2-benzylsulfanyl-7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for cyclohexyl 2-benzylsulfanyl-7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for cyclohexyl 2-benzylsulfanyl-7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCOc1ccc(Br)cc1C1C(C(=O)OC2CCCCC2)=C(C)Nc2nc(SCc3ccccc3)nn21.

What is the InChIKey of cyclohexyl 2-benzylsulfanyl-7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is NMUYCMGMOIOEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrN4O3S/c1-3-16-36-24-15-14-21(30)17-23(24)26-25(27(35)37-22-12-8-5-9-13-22)19(2)31-28-32-29(33-34(26)28)38-18-20-10-6-4-7-11-20/h4,6-7,10-11,14-15,17,22,26H,3,5,8-9,12-13,16,18H2,1-2H3,(H,31,32,33).

What are the key properties of cyclohexyl 2-benzylsulfanyl-7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

cyclohexyl 2-benzylsulfanyl-7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 597.58 g/mol, XLogP of 7.29, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-benzylsulfanyl-7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135791605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).