5-methyl-N-(4-methylphenyl)-7-[3-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C31H33N5O2S — CID 135807760

About 5-methyl-N-(4-methylphenyl)-7-[3-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

5-methyl-N-(4-methylphenyl)-7-[3-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135807760) has the molecular formula C31H33N5O2S and a molecular weight of 539.71 g/mol. Its IUPAC name is 5-methyl-N-(4-methylphenyl)-7-[3-[(2-methylphenyl)methoxy]phenyl]-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-[3-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135807760
• Molecular Formula: C31H33N5O2S
• Molecular Weight: 539.71 g/mol
• Exact Mass: 539.24
• IUPAC Name: 5-methyl-N-(4-methylphenyl)-7-[3-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCSc1nc2n(n1)C(c1cccc(OCc3ccccc3C)c1)C(C(=O)Nc1ccc(C)cc1)=C(C)N2
• InChI: InChI=1S/C31H33N5O2S/c1-5-17-39-31-34-30-32-22(4)27(29(37)33-25-15-13-20(2)14-16-25)28(36(30)35-31)23-11-8-12-26(18-23)38-19-24-10-7-6-9-21(24)3/h6-16,18,28H,5,17,19H2,1-4H3,(H,33,37)(H,32,34,35)
• InChIKey: ZQLGAIIBIDLUGJ-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.71
LogP ≤ 5	6.90
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-[3-[(2-methylphenyl)methoxy]phenyl]-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-[3-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135807760) is 5-methyl-N-(4-methylphenyl)-7-[3-[(2-methylphenyl)methoxy]phenyl]-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-[3-[(2-methylphenyl)methoxy]phenyl]-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-[3-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCSc1nc2n(n1)C(c1cccc(OCc3ccccc3C)c1)C(C(=O)Nc1ccc(C)cc1)=C(C)N2.

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

The InChIKey is ZQLGAIIBIDLUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O2S/c1-5-17-39-31-34-30-32-22(4)27(29(37)33-25-15-13-20(2)14-16-25)28(36(30)35-31)23-11-8-12-26(18-23)38-19-24-10-7-6-9-21(24)3/h6-16,18,28H,5,17,19H2,1-4H3,(H,33,37)(H,32,34,35).

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

5-methyl-N-(4-methylphenyl)-7-[3-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 539.71 g/mol, XLogP of 6.90, 9 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-[3-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135807760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).