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

C24H26N4O3S — CID 135695628

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

methyl 2-ethylsulfanyl-5-methyl-7-[2-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135695628) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is methyl 2-ethylsulfanyl-5-methyl-7-[2-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-ethylsulfanyl-5-methyl-7-[2-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135695628
• Molecular Formula: C24H26N4O3S
• Molecular Weight: 450.56 g/mol
• Exact Mass: 450.17
• IUPAC Name: methyl 2-ethylsulfanyl-5-methyl-7-[2-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCSc1nc2n(n1)C(c1ccccc1OCc1ccccc1C)C(C(=O)OC)=C(C)N2
• InChI: InChI=1S/C24H26N4O3S/c1-5-32-24-26-23-25-16(3)20(22(29)30-4)21(28(23)27-24)18-12-8-9-13-19(18)31-14-17-11-7-6-10-15(17)2/h6-13,21H,5,14H2,1-4H3,(H,25,26,27)
• InChIKey: KPDBMDFKUVIDDM-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.56
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 2-ethylsulfanyl-5-methyl-7-[2-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135695628) is methyl 2-ethylsulfanyl-5-methyl-7-[2-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 2-ethylsulfanyl-5-methyl-7-[2-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCSc1nc2n(n1)C(c1ccccc1OCc1ccccc1C)C(C(=O)OC)=C(C)N2.

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

The InChIKey is KPDBMDFKUVIDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-5-32-24-26-23-25-16(3)20(22(29)30-4)21(28(23)27-24)18-12-8-9-13-19(18)31-14-17-11-7-6-10-15(17)2/h6-13,21H,5,14H2,1-4H3,(H,25,26,27).

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

methyl 2-ethylsulfanyl-5-methyl-7-[2-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 450.56 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-ethylsulfanyl-5-methyl-7-[2-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135695628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).