ethyl 7-[4-[(3-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C24H25ClN4O3S — CID 135695469

About ethyl 7-[4-[(3-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-[4-[(3-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135695469) has the molecular formula C24H25ClN4O3S and a molecular weight of 485.01 g/mol. Its IUPAC name is ethyl 7-[4-[(3-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[4-[(3-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135695469
• Molecular Formula: C24H25ClN4O3S
• Molecular Weight: 485.01 g/mol
• Exact Mass: 484.13
• IUPAC Name: ethyl 7-[4-[(3-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1ccc(OCc2cccc(Cl)c2)cc1
• InChI: InChI=1S/C24H25ClN4O3S/c1-4-31-22(30)20-15(3)26-23-27-24(33-5-2)28-29(23)21(20)17-9-11-19(12-10-17)32-14-16-7-6-8-18(25)13-16/h6-13,21H,4-5,14H2,1-3H3,(H,26,27,28)
• InChIKey: HIBLCOPFWUTWPK-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.01
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 7-[4-[(3-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135695469) is ethyl 7-[4-[(3-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 7-[4-[(3-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1ccc(OCc2cccc(Cl)c2)cc1.

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

The InChIKey is HIBLCOPFWUTWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3S/c1-4-31-22(30)20-15(3)26-23-27-24(33-5-2)28-29(23)21(20)17-9-11-19(12-10-17)32-14-16-7-6-8-18(25)13-16/h6-13,21H,4-5,14H2,1-3H3,(H,26,27,28).

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

ethyl 7-[4-[(3-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 485.01 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[4-[(3-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135695469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).