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

C32H34ClN5O3S — CID 135663568

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

2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-diethoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135663568) has the molecular formula C32H34ClN5O3S and a molecular weight of 604.18 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-diethoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-diethoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135663568
• Molecular Formula: C32H34ClN5O3S
• Molecular Weight: 604.18 g/mol
• Exact Mass: 603.21
• IUPAC Name: 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-diethoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1ccc(C2C(C(=O)Nc3cccc(C)c3C)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1OCC
• InChI: InChI=1S/C32H34ClN5O3S/c1-6-40-26-16-15-22(17-27(26)41-7-2)29-28(30(39)35-25-14-10-11-19(3)20(25)4)21(5)34-31-36-32(37-38(29)31)42-18-23-12-8-9-13-24(23)33/h8-17,29H,6-7,18H2,1-5H3,(H,35,39)(H,34,36,37)
• InChIKey: MFKMRWXLKMXVKW-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.18
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-diethoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135663568) is 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-diethoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-diethoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccc(C2C(C(=O)Nc3cccc(C)c3C)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1OCC.

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

The InChIKey is MFKMRWXLKMXVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN5O3S/c1-6-40-26-16-15-22(17-27(26)41-7-2)29-28(30(39)35-25-14-10-11-19(3)20(25)4)21(5)34-31-36-32(37-38(29)31)42-18-23-12-8-9-13-24(23)33/h8-17,29H,6-7,18H2,1-5H3,(H,35,39)(H,34,36,37).

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

2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-diethoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 604.18 g/mol, XLogP of 7.57, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-diethoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135663568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).