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

C30H32N6OS — CID 135793222

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

2-benzylsulfanyl-7-[4-(dimethylamino)phenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135793222) has the molecular formula C30H32N6OS and a molecular weight of 524.69 g/mol. Its IUPAC name is 2-benzylsulfanyl-7-[4-(dimethylamino)phenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-benzylsulfanyl-7-[4-(dimethylamino)phenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135793222
• Molecular Formula: C30H32N6OS
• Molecular Weight: 524.69 g/mol
• Exact Mass: 524.24
• IUPAC Name: 2-benzylsulfanyl-7-[4-(dimethylamino)phenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2cccc(C)c2C)C(c2ccc(N(C)C)cc2)n2nc(SCc3ccccc3)nc2N1
• InChI: InChI=1S/C30H32N6OS/c1-19-10-9-13-25(20(19)2)32-28(37)26-21(3)31-29-33-30(38-18-22-11-7-6-8-12-22)34-36(29)27(26)23-14-16-24(17-15-23)35(4)5/h6-17,27H,18H2,1-5H3,(H,32,37)(H,31,33,34)
• InChIKey: COZWRMRGKJXNTC-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.69
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-benzylsulfanyl-7-[4-(dimethylamino)phenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135793222) is 2-benzylsulfanyl-7-[4-(dimethylamino)phenyl]-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-benzylsulfanyl-7-[4-(dimethylamino)phenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-benzylsulfanyl-7-[4-(dimethylamino)phenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2cccc(C)c2C)C(c2ccc(N(C)C)cc2)n2nc(SCc3ccccc3)nc2N1.

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

The InChIKey is COZWRMRGKJXNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6OS/c1-19-10-9-13-25(20(19)2)32-28(37)26-21(3)31-29-33-30(38-18-22-11-7-6-8-12-22)34-36(29)27(26)23-14-16-24(17-15-23)35(4)5/h6-17,27H,18H2,1-5H3,(H,32,37)(H,31,33,34).

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

2-benzylsulfanyl-7-[4-(dimethylamino)phenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 524.69 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylsulfanyl-7-[4-(dimethylamino)phenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135793222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).