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

C26H30N4O3S — CID 135695440

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

propan-2-yl 2-ethylsulfanyl-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135695440) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is propan-2-yl 2-ethylsulfanyl-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-ethylsulfanyl-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135695440
• Molecular Formula: C26H30N4O3S
• Molecular Weight: 478.62 g/mol
• Exact Mass: 478.20
• IUPAC Name: propan-2-yl 2-ethylsulfanyl-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCSc1nc2n(n1)C(c1ccc(OCc3ccc(C)cc3)cc1)C(C(=O)OC(C)C)=C(C)N2
• InChI: InChI=1S/C26H30N4O3S/c1-6-34-26-28-25-27-18(5)22(24(31)33-16(2)3)23(30(25)29-26)20-11-13-21(14-12-20)32-15-19-9-7-17(4)8-10-19/h7-14,16,23H,6,15H2,1-5H3,(H,27,28,29)
• InChIKey: IODJFGFENVHDIJ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.62
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 2-ethylsulfanyl-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135695440) is propan-2-yl 2-ethylsulfanyl-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 2-ethylsulfanyl-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCSc1nc2n(n1)C(c1ccc(OCc3ccc(C)cc3)cc1)C(C(=O)OC(C)C)=C(C)N2.

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

The InChIKey is IODJFGFENVHDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-6-34-26-28-25-27-18(5)22(24(31)33-16(2)3)23(30(25)29-26)20-11-13-21(14-12-20)32-15-19-9-7-17(4)8-10-19/h7-14,16,23H,6,15H2,1-5H3,(H,27,28,29).

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

propan-2-yl 2-ethylsulfanyl-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 478.62 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-ethylsulfanyl-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135695440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).