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

C34H33Cl3N4O4S — CID 135791254

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

cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135791254) has the molecular formula C34H33Cl3N4O4S and a molecular weight of 700.09 g/mol. Its IUPAC name is cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-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-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135791254
• Molecular Formula: C34H33Cl3N4O4S
• Molecular Weight: 700.09 g/mol
• Exact Mass: 698.13
• IUPAC Name: cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)ccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C34H33Cl3N4O4S/c1-20-30(32(42)45-25-9-4-3-5-10-25)31(41-33(38-20)39-34(40-41)46-19-23-8-6-7-11-26(23)36)21-13-15-28(29(16-21)43-2)44-18-22-12-14-24(35)17-27(22)37/h6-8,11-17,25,31H,3-5,9-10,18-19H2,1-2H3,(H,38,39,40)
• InChIKey: XMUZFKAPRTVVIS-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.09
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-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-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135791254) is cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-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-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-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-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)ccc1OCc1ccc(Cl)cc1Cl.

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

The InChIKey is XMUZFKAPRTVVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33Cl3N4O4S/c1-20-30(32(42)45-25-9-4-3-5-10-25)31(41-33(38-20)39-34(40-41)46-19-23-8-6-7-11-26(23)36)21-13-15-28(29(16-21)43-2)44-18-22-12-14-24(35)17-27(22)37/h6-8,11-17,25,31H,3-5,9-10,18-19H2,1-2H3,(H,38,39,40).

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

cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 700.09 g/mol, XLogP of 9.28, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135791254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).