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

C30H30ClN5O2S — CID 135663781

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

2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-7-(3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135663781) has the molecular formula C30H30ClN5O2S and a molecular weight of 560.12 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-7-(3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-7-(3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135663781
• Molecular Formula: C30H30ClN5O2S
• Molecular Weight: 560.12 g/mol
• Exact Mass: 559.18
• IUPAC Name: 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-7-(3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1cccc(C2C(C(=O)Nc3cccc(C)c3C)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)c1
• InChI: InChI=1S/C30H30ClN5O2S/c1-5-38-23-13-9-12-21(16-23)27-26(28(37)33-25-15-8-10-18(2)19(25)3)20(4)32-29-34-30(35-36(27)29)39-17-22-11-6-7-14-24(22)31/h6-16,27H,5,17H2,1-4H3,(H,33,37)(H,32,34,35)
• InChIKey: IPNOJJLOPCYGIL-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.12
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-7-(3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135663781) is 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-7-(3-ethoxyphenyl)-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]-N-(2,3-dimethylphenyl)-7-(3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-7-(3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1cccc(C2C(C(=O)Nc3cccc(C)c3C)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)c1.

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

The InChIKey is IPNOJJLOPCYGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN5O2S/c1-5-38-23-13-9-12-21(16-23)27-26(28(37)33-25-15-8-10-18(2)19(25)3)20(4)32-29-34-30(35-36(27)29)39-17-22-11-6-7-14-24(22)31/h6-16,27H,5,17H2,1-4H3,(H,33,37)(H,32,34,35).

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

2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-7-(3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 560.12 g/mol, XLogP of 7.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-7-(3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135663781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).