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

C29H33ClN4O2S — CID 135791225

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

cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135791225) has the molecular formula C29H33ClN4O2S and a molecular weight of 537.13 g/mol. Its IUPAC name is cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135791225
• Molecular Formula: C29H33ClN4O2S
• Molecular Weight: 537.13 g/mol
• Exact Mass: 536.20
• IUPAC Name: cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC2CCCCC2)C(c2ccc(C(C)C)cc2)n2nc(SCc3ccccc3Cl)nc2N1
• InChI: InChI=1S/C29H33ClN4O2S/c1-18(2)20-13-15-21(16-14-20)26-25(27(35)36-23-10-5-4-6-11-23)19(3)31-28-32-29(33-34(26)28)37-17-22-9-7-8-12-24(22)30/h7-9,12-16,18,23,26H,4-6,10-11,17H2,1-3H3,(H,31,32,33)
• InChIKey: GKFNZBFOEWDQBR-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.13
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135791225) is cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC2CCCCC2)C(c2ccc(C(C)C)cc2)n2nc(SCc3ccccc3Cl)nc2N1.

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

The InChIKey is GKFNZBFOEWDQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O2S/c1-18(2)20-13-15-21(16-14-20)26-25(27(35)36-23-10-5-4-6-11-23)19(3)31-28-32-29(33-34(26)28)37-17-22-9-7-8-12-24(22)30/h7-9,12-16,18,23,26H,4-6,10-11,17H2,1-3H3,(H,31,32,33).

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

cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 537.13 g/mol, XLogP of 7.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135791225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).