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

C33H33ClN4O3S — CID 135791597

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

cyclohexyl 2-benzylsulfanyl-7-[2-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135791597) has the molecular formula C33H33ClN4O3S and a molecular weight of 601.17 g/mol. Its IUPAC name is cyclohexyl 2-benzylsulfanyl-7-[2-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl 2-benzylsulfanyl-7-[2-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135791597
• Molecular Formula: C33H33ClN4O3S
• Molecular Weight: 601.17 g/mol
• Exact Mass: 600.20
• IUPAC Name: cyclohexyl 2-benzylsulfanyl-7-[2-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC2CCCCC2)C(c2ccccc2OCc2ccc(Cl)cc2)n2nc(SCc3ccccc3)nc2N1
• InChI: InChI=1S/C33H33ClN4O3S/c1-22-29(31(39)41-26-12-6-3-7-13-26)30(27-14-8-9-15-28(27)40-20-23-16-18-25(34)19-17-23)38-32(35-22)36-33(37-38)42-21-24-10-4-2-5-11-24/h2,4-5,8-11,14-19,26,30H,3,6-7,12-13,20-21H2,1H3,(H,35,36,37)
• InChIKey: VJKTXGPUQJUWCT-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.17
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of cyclohexyl 2-benzylsulfanyl-7-[2-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135791597) is cyclohexyl 2-benzylsulfanyl-7-[2-[(4-chlorophenyl)methoxy]phenyl]-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-[2-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for cyclohexyl 2-benzylsulfanyl-7-[2-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC2CCCCC2)C(c2ccccc2OCc2ccc(Cl)cc2)n2nc(SCc3ccccc3)nc2N1.

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

The InChIKey is VJKTXGPUQJUWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN4O3S/c1-22-29(31(39)41-26-12-6-3-7-13-26)30(27-14-8-9-15-28(27)40-20-23-16-18-25(34)19-17-23)38-32(35-22)36-33(37-38)42-21-24-10-4-2-5-11-24/h2,4-5,8-11,14-19,26,30H,3,6-7,12-13,20-21H2,1H3,(H,35,36,37).

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

cyclohexyl 2-benzylsulfanyl-7-[2-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 601.17 g/mol, XLogP of 7.97, 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-[2-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135791597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).