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

C32H35N5O3S — CID 135807653

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

7-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135807653) has the molecular formula C32H35N5O3S and a molecular weight of 569.73 g/mol. Its IUPAC name is 7-[3-methoxy-4-[(4-methylphenyl)methoxy]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-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135807653
• Molecular Formula: C32H35N5O3S
• Molecular Weight: 569.73 g/mol
• Exact Mass: 569.25
• IUPAC Name: 7-[3-methoxy-4-[(4-methylphenyl)methoxy]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(OCc3ccc(C)cc3)c(OC)c1)C(C(=O)Nc1ccc(C)cc1)=C(C)N2
• InChI: InChI=1S/C32H35N5O3S/c1-6-17-41-32-35-31-33-22(4)28(30(38)34-25-14-9-21(3)10-15-25)29(37(31)36-32)24-13-16-26(27(18-24)39-5)40-19-23-11-7-20(2)8-12-23/h7-16,18,29H,6,17,19H2,1-5H3,(H,34,38)(H,33,35,36)
• InChIKey: XMDNUSHCUIHYIY-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.73
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[3-methoxy-4-[(4-methylphenyl)methoxy]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-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135807653) is 7-[3-methoxy-4-[(4-methylphenyl)methoxy]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-[3-methoxy-4-[(4-methylphenyl)methoxy]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-[3-methoxy-4-[(4-methylphenyl)methoxy]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(OCc3ccc(C)cc3)c(OC)c1)C(C(=O)Nc1ccc(C)cc1)=C(C)N2.

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

The InChIKey is XMDNUSHCUIHYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O3S/c1-6-17-41-32-35-31-33-22(4)28(30(38)34-25-14-9-21(3)10-15-25)29(37(31)36-32)24-13-16-26(27(18-24)39-5)40-19-23-11-7-20(2)8-12-23/h7-16,18,29H,6,17,19H2,1-5H3,(H,34,38)(H,33,35,36).

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

7-[3-methoxy-4-[(4-methylphenyl)methoxy]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 569.73 g/mol, XLogP of 6.91, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-methoxy-4-[(4-methylphenyl)methoxy]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 135807653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).