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

C33H32Cl2N4O3S — CID 135791381

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

cyclohexyl 7-[3-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135791381) has the molecular formula C33H32Cl2N4O3S and a molecular weight of 635.62 g/mol. Its IUPAC name is cyclohexyl 7-[3-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl 7-[3-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135791381
• Molecular Formula: C33H32Cl2N4O3S
• Molecular Weight: 635.62 g/mol
• Exact Mass: 634.16
• IUPAC Name: cyclohexyl 7-[3-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC2CCCCC2)C(c2cccc(OCc3ccc(Cl)cc3)c2)n2nc(SCc3ccccc3Cl)nc2N1
• InChI: InChI=1S/C33H32Cl2N4O3S/c1-21-29(31(40)42-26-10-3-2-4-11-26)30(23-9-7-12-27(18-23)41-19-22-14-16-25(34)17-15-22)39-32(36-21)37-33(38-39)43-20-24-8-5-6-13-28(24)35/h5-9,12-18,26,30H,2-4,10-11,19-20H2,1H3,(H,36,37,38)
• InChIKey: NJNYITCBRJWCMG-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.62
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of cyclohexyl 7-[3-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135791381) is cyclohexyl 7-[3-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for cyclohexyl 7-[3-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC2CCCCC2)C(c2cccc(OCc3ccc(Cl)cc3)c2)n2nc(SCc3ccccc3Cl)nc2N1.

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

The InChIKey is NJNYITCBRJWCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32Cl2N4O3S/c1-21-29(31(40)42-26-10-3-2-4-11-26)30(23-9-7-12-27(18-23)41-19-22-14-16-25(34)17-15-22)39-32(36-21)37-33(38-39)43-20-24-8-5-6-13-28(24)35/h5-9,12-18,26,30H,2-4,10-11,19-20H2,1H3,(H,36,37,38).

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

cyclohexyl 7-[3-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 635.62 g/mol, XLogP of 8.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 7-[3-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135791381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).