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

C30H29N5OS — CID 135793522

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

2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135793522) has the molecular formula C30H29N5OS and a molecular weight of 507.66 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135793522
• Molecular Formula: C30H29N5OS
• Molecular Weight: 507.66 g/mol
• Exact Mass: 507.21
• IUPAC Name: 2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(C)cc2C)C(/C=C/c2ccccc2)n2nc(SCc3ccccc3)nc2N1
• InChI: InChI=1S/C30H29N5OS/c1-20-14-16-25(21(2)18-20)32-28(36)27-22(3)31-29-33-30(37-19-24-12-8-5-9-13-24)34-35(29)26(27)17-15-23-10-6-4-7-11-23/h4-18,26H,19H2,1-3H3,(H,32,36)(H,31,33,34)/b17-15+
• InChIKey: WPRWEPXUASJQIE-BMRADRMJSA-N
• XLogP: 6.78
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.66
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135793522) is 2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(C)cc2C)C(/C=C/c2ccccc2)n2nc(SCc3ccccc3)nc2N1.

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

The InChIKey is WPRWEPXUASJQIE-BMRADRMJSA-N. The full InChI is InChI=1S/C30H29N5OS/c1-20-14-16-25(21(2)18-20)32-28(36)27-22(3)31-29-33-30(37-19-24-12-8-5-9-13-24)34-35(29)26(27)17-15-23-10-6-4-7-11-23/h4-18,26H,19H2,1-3H3,(H,32,36)(H,31,33,34)/b17-15+.

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

2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 507.66 g/mol, XLogP of 6.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135793522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).