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

C25H30N6OS — CID 135693771

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

7-[4-(dimethylamino)phenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135693771) has the molecular formula C25H30N6OS and a molecular weight of 462.62 g/mol. Its IUPAC name is 7-[4-(dimethylamino)phenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[4-(dimethylamino)phenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135693771
• Molecular Formula: C25H30N6OS
• Molecular Weight: 462.62 g/mol
• Exact Mass: 462.22
• IUPAC Name: 7-[4-(dimethylamino)phenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCSc1nc2n(n1)C(c1ccc(N(C)C)cc1)C(C(=O)Nc1ccc(C)cc1)=C(C)N2
• InChI: InChI=1S/C25H30N6OS/c1-6-15-33-25-28-24-26-17(3)21(23(32)27-19-11-7-16(2)8-12-19)22(31(24)29-25)18-9-13-20(14-10-18)30(4)5/h7-14,22H,6,15H2,1-5H3,(H,27,32)(H,26,28,29)
• InChIKey: AXVNLCKJWXPNFN-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.62
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-[4-(dimethylamino)phenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135693771) is 7-[4-(dimethylamino)phenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-[4-(dimethylamino)phenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-[4-(dimethylamino)phenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCSc1nc2n(n1)C(c1ccc(N(C)C)cc1)C(C(=O)Nc1ccc(C)cc1)=C(C)N2.

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

The InChIKey is AXVNLCKJWXPNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6OS/c1-6-15-33-25-28-24-26-17(3)21(23(32)27-19-11-7-16(2)8-12-19)22(31(24)29-25)18-9-13-20(14-10-18)30(4)5/h7-14,22H,6,15H2,1-5H3,(H,27,32)(H,26,28,29).

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

7-[4-(dimethylamino)phenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 462.62 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(dimethylamino)phenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135693771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).