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

C31H31ClN4O4S — CID 135663580

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

benzyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135663580) has the molecular formula C31H31ClN4O4S and a molecular weight of 591.13 g/mol. Its IUPAC name is benzyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135663580
• Molecular Formula: C31H31ClN4O4S
• Molecular Weight: 591.13 g/mol
• Exact Mass: 590.18
• IUPAC Name: benzyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOc1ccc(C2C(C(=O)OCc3ccccc3)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1OCC
• InChI: InChI=1S/C31H31ClN4O4S/c1-4-38-25-16-15-22(17-26(25)39-5-2)28-27(29(37)40-18-21-11-7-6-8-12-21)20(3)33-30-34-31(35-36(28)30)41-19-23-13-9-10-14-24(23)32/h6-17,28H,4-5,18-19H2,1-3H3,(H,33,34,35)
• InChIKey: ANWTXDFELLFADE-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.13
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of benzyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135663580) is benzyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for benzyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOc1ccc(C2C(C(=O)OCc3ccccc3)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1OCC.

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

The InChIKey is ANWTXDFELLFADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O4S/c1-4-38-25-16-15-22(17-26(25)39-5-2)28-27(29(37)40-18-21-11-7-6-8-12-21)20(3)33-30-34-31(35-36(28)30)41-19-23-13-9-10-14-24(23)32/h6-17,28H,4-5,18-19H2,1-3H3,(H,33,34,35).

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

benzyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 591.13 g/mol, XLogP of 7.05, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135663580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).