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

C26H31N5O2S — CID 135807751

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

5-methyl-N-(4-methylphenyl)-7-(4-propan-2-yloxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135807751) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is 5-methyl-N-(4-methylphenyl)-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-(4-methylphenyl)-7-(4-propan-2-yloxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135807751
• Molecular Formula: C26H31N5O2S
• Molecular Weight: 477.63 g/mol
• Exact Mass: 477.22
• IUPAC Name: 5-methyl-N-(4-methylphenyl)-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)Nc1ccc(C)cc1)=C(C)N2
• InChI: InChI=1S/C26H31N5O2S/c1-6-15-34-26-29-25-27-18(5)22(24(32)28-20-11-7-17(4)8-12-20)23(31(25)30-26)19-9-13-21(14-10-19)33-16(2)3/h7-14,16,23H,6,15H2,1-5H3,(H,28,32)(H,27,29,30)
• InChIKey: CFDCJEZEELHKRC-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.63
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(4-methylphenyl)-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-(4-methylphenyl)-7-(4-propan-2-yloxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135807751) is 5-methyl-N-(4-methylphenyl)-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-(4-methylphenyl)-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-(4-methylphenyl)-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)Nc1ccc(C)cc1)=C(C)N2.

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

The InChIKey is CFDCJEZEELHKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-6-15-34-26-29-25-27-18(5)22(24(32)28-20-11-7-17(4)8-12-20)23(31(25)30-26)19-9-13-21(14-10-19)33-16(2)3/h7-14,16,23H,6,15H2,1-5H3,(H,28,32)(H,27,29,30).

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

5-methyl-N-(4-methylphenyl)-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 477.63 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-(4-methylphenyl)-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 135807751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).