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

C25H29N5O3S — CID 135696344

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

7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135696344) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is 7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135696344
• Molecular Formula: C25H29N5O3S
• Molecular Weight: 479.61 g/mol
• Exact Mass: 479.20
• IUPAC Name: 7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1cc(C2C(C(N)=O)=C(C)Nc3nc(SCC)nn32)ccc1OCc1cccc(C)c1
• InChI: InChI=1S/C25H29N5O3S/c1-5-32-20-13-18(10-11-19(20)33-14-17-9-7-8-15(3)12-17)22-21(23(26)31)16(4)27-24-28-25(34-6-2)29-30(22)24/h7-13,22H,5-6,14H2,1-4H3,(H2,26,31)(H,27,28,29)
• InChIKey: WAWNAAWSXHQILK-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.61
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135696344) is 7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1cc(C2C(C(N)=O)=C(C)Nc3nc(SCC)nn32)ccc1OCc1cccc(C)c1.

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

The InChIKey is WAWNAAWSXHQILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-5-32-20-13-18(10-11-19(20)33-14-17-9-7-8-15(3)12-17)22-21(23(26)31)16(4)27-24-28-25(34-6-2)29-30(22)24/h7-13,22H,5-6,14H2,1-4H3,(H2,26,31)(H,27,28,29).

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

7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 479.61 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135696344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).