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

C25H29N5O2S — CID 135807145

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

5-methyl-N-phenyl-7-(4-propan-2-yloxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135807145) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is 5-methyl-N-phenyl-7-(4-propan-2-yloxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-N-phenyl-7-(4-propan-2-yloxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135807145
• Molecular Formula: C25H29N5O2S
• Molecular Weight: 463.61 g/mol
• Exact Mass: 463.20
• IUPAC Name: 5-methyl-N-phenyl-7-(4-propan-2-yloxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCSc1nc2n(n1)C(c1ccc(OC(C)C)cc1)C(C(=O)Nc1ccccc1)=C(C)N2
• InChI: InChI=1S/C25H29N5O2S/c1-5-15-33-25-28-24-26-17(4)21(23(31)27-19-9-7-6-8-10-19)22(30(24)29-25)18-11-13-20(14-12-18)32-16(2)3/h6-14,16,22H,5,15H2,1-4H3,(H,27,31)(H,26,28,29)
• InChIKey: PFEHMSOKXHZWAC-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.61
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-methyl-N-phenyl-7-(4-propan-2-yloxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135807145) is 5-methyl-N-phenyl-7-(4-propan-2-yloxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 5-methyl-N-phenyl-7-(4-propan-2-yloxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCSc1nc2n(n1)C(c1ccc(OC(C)C)cc1)C(C(=O)Nc1ccccc1)=C(C)N2.

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

The InChIKey is PFEHMSOKXHZWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-5-15-33-25-28-24-26-17(4)21(23(31)27-19-9-7-6-8-10-19)22(30(24)29-25)18-11-13-20(14-12-18)32-16(2)3/h6-14,16,22H,5,15H2,1-4H3,(H,27,31)(H,26,28,29).

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

5-methyl-N-phenyl-7-(4-propan-2-yloxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 463.61 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-phenyl-7-(4-propan-2-yloxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135807145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).