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

C32H34N4O3S — CID 135792900

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

ethyl 2-benzylsulfanyl-5-methyl-7-[4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135792900) has the molecular formula C32H34N4O3S and a molecular weight of 554.72 g/mol. Its IUPAC name is ethyl 2-benzylsulfanyl-5-methyl-7-[4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-benzylsulfanyl-5-methyl-7-[4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135792900
• Molecular Formula: C32H34N4O3S
• Molecular Weight: 554.72 g/mol
• Exact Mass: 554.24
• IUPAC Name: ethyl 2-benzylsulfanyl-5-methyl-7-[4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1ccc(OCc2cc(C)c(C)cc2C)cc1
• InChI: InChI=1S/C32H34N4O3S/c1-6-38-30(37)28-23(5)33-31-34-32(40-19-24-10-8-7-9-11-24)35-36(31)29(28)25-12-14-27(15-13-25)39-18-26-17-21(3)20(2)16-22(26)4/h7-17,29H,6,18-19H2,1-5H3,(H,33,34,35)
• InChIKey: URLFGXNJOFEKAK-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.72
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-benzylsulfanyl-5-methyl-7-[4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135792900) is ethyl 2-benzylsulfanyl-5-methyl-7-[4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-benzylsulfanyl-5-methyl-7-[4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1ccc(OCc2cc(C)c(C)cc2C)cc1.

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

The InChIKey is URLFGXNJOFEKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O3S/c1-6-38-30(37)28-23(5)33-31-34-32(40-19-24-10-8-7-9-11-24)35-36(31)29(28)25-12-14-27(15-13-25)39-18-26-17-21(3)20(2)16-22(26)4/h7-17,29H,6,18-19H2,1-5H3,(H,33,34,35).

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

ethyl 2-benzylsulfanyl-5-methyl-7-[4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 554.72 g/mol, XLogP of 6.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-benzylsulfanyl-5-methyl-7-[4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135792900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).