cyclohexyl 2-benzylsulfanyl-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C29H34N4O5S — CID 135791614

About cyclohexyl 2-benzylsulfanyl-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

cyclohexyl 2-benzylsulfanyl-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135791614) has the molecular formula C29H34N4O5S and a molecular weight of 550.68 g/mol. Its IUPAC name is cyclohexyl 2-benzylsulfanyl-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl 2-benzylsulfanyl-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135791614
• Molecular Formula: C29H34N4O5S
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.22
• IUPAC Name: cyclohexyl 2-benzylsulfanyl-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nc(SCc4ccccc4)nn32)cc(OC)c1OC
• InChI: InChI=1S/C29H34N4O5S/c1-18-24(27(34)38-21-13-9-6-10-14-21)25(20-15-22(35-2)26(37-4)23(16-20)36-3)33-28(30-18)31-29(32-33)39-17-19-11-7-5-8-12-19/h5,7-8,11-12,15-16,21,25H,6,9-10,13-14,17H2,1-4H3,(H,30,31,32)
• InChIKey: NAUBVPLHOGIZRO-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 96.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-benzylsulfanyl-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of cyclohexyl 2-benzylsulfanyl-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135791614) is cyclohexyl 2-benzylsulfanyl-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for cyclohexyl 2-benzylsulfanyl-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for cyclohexyl 2-benzylsulfanyl-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nc(SCc4ccccc4)nn32)cc(OC)c1OC.

What is the InChIKey of cyclohexyl 2-benzylsulfanyl-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is NAUBVPLHOGIZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O5S/c1-18-24(27(34)38-21-13-9-6-10-14-21)25(20-15-22(35-2)26(37-4)23(16-20)36-3)33-28(30-18)31-29(32-33)39-17-19-11-7-5-8-12-19/h5,7-8,11-12,15-16,21,25H,6,9-10,13-14,17H2,1-4H3,(H,30,31,32).

What are the key properties of cyclohexyl 2-benzylsulfanyl-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

cyclohexyl 2-benzylsulfanyl-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 550.68 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-benzylsulfanyl-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135791614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).