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

C28H31ClN4O3S — CID 135791271

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

cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135791271) has the molecular formula C28H31ClN4O3S and a molecular weight of 539.10 g/mol. Its IUPAC name is cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135791271
• Molecular Formula: C28H31ClN4O3S
• Molecular Weight: 539.10 g/mol
• Exact Mass: 538.18
• IUPAC Name: cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cccc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)c1
• InChI: InChI=1S/C28H31ClN4O3S/c1-3-35-22-14-9-11-19(16-22)25-24(26(34)36-21-12-5-4-6-13-21)18(2)30-27-31-28(32-33(25)27)37-17-20-10-7-8-15-23(20)29/h7-11,14-16,21,25H,3-6,12-13,17H2,1-2H3,(H,30,31,32)
• InChIKey: DKNFFBMEBOCKQC-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.10
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135791271) is cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOc1cccc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)c1.

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

The InChIKey is DKNFFBMEBOCKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O3S/c1-3-35-22-14-9-11-19(16-22)25-24(26(34)36-21-12-5-4-6-13-21)18(2)30-27-31-28(32-33(25)27)37-17-20-10-7-8-15-23(20)29/h7-11,14-16,21,25H,3-6,12-13,17H2,1-2H3,(H,30,31,32).

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

cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 539.10 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135791271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).