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

C31H33N5O2S — CID 135793800

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

2-benzylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-7-(3-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135793800) has the molecular formula C31H33N5O2S and a molecular weight of 539.71 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-7-(3-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-benzylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-7-(3-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135793800
• Molecular Formula: C31H33N5O2S
• Molecular Weight: 539.71 g/mol
• Exact Mass: 539.24
• IUPAC Name: 2-benzylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-7-(3-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCOc1cccc(C2C(C(=O)Nc3cccc(C)c3C)=C(C)Nc3nc(SCc4ccccc4)nn32)c1
• InChI: InChI=1S/C31H33N5O2S/c1-5-17-38-25-15-10-14-24(18-25)28-27(29(37)33-26-16-9-11-20(2)21(26)3)22(4)32-30-34-31(35-36(28)30)39-19-23-12-7-6-8-13-23/h6-16,18,28H,5,17,19H2,1-4H3,(H,33,37)(H,32,34,35)
• InChIKey: JWANQMYBHHPDKM-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.71
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-benzylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-7-(3-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135793800) is 2-benzylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-7-(3-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-benzylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-7-(3-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCOc1cccc(C2C(C(=O)Nc3cccc(C)c3C)=C(C)Nc3nc(SCc4ccccc4)nn32)c1.

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

The InChIKey is JWANQMYBHHPDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O2S/c1-5-17-38-25-15-10-14-24(18-25)28-27(29(37)33-26-16-9-11-20(2)21(26)3)22(4)32-30-34-31(35-36(28)30)39-19-23-12-7-6-8-13-23/h6-16,18,28H,5,17,19H2,1-4H3,(H,33,37)(H,32,34,35).

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

2-benzylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-7-(3-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 539.71 g/mol, XLogP of 6.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-7-(3-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135793800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).