propyl 7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C28H33ClN4O4S — CID 135806552

About propyl 7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

propyl 7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135806552) has the molecular formula C28H33ClN4O4S and a molecular weight of 557.12 g/mol. Its IUPAC name is propyl 7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propyl 7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135806552
• Molecular Formula: C28H33ClN4O4S
• Molecular Weight: 557.12 g/mol
• Exact Mass: 556.19
• IUPAC Name: propyl 7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCOC(=O)C1=C(C)Nc2nc(SCCC)nn2C1c1ccc(OCc2ccccc2Cl)c(OCC)c1
• InChI: InChI=1S/C28H33ClN4O4S/c1-5-14-36-26(34)24-18(4)30-27-31-28(38-15-6-2)32-33(27)25(24)19-12-13-22(23(16-19)35-7-3)37-17-20-10-8-9-11-21(20)29/h8-13,16,25H,5-7,14-15,17H2,1-4H3,(H,30,31,32)
• InChIKey: OYNROHPDUFFOLF-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.12
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of propyl 7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135806552) is propyl 7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propyl 7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCOC(=O)C1=C(C)Nc2nc(SCCC)nn2C1c1ccc(OCc2ccccc2Cl)c(OCC)c1.

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

The InChIKey is OYNROHPDUFFOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O4S/c1-5-14-36-26(34)24-18(4)30-27-31-28(38-15-6-2)32-33(27)25(24)19-12-13-22(23(16-19)35-7-3)37-17-20-10-8-9-11-21(20)29/h8-13,16,25H,5-7,14-15,17H2,1-4H3,(H,30,31,32).

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

propyl 7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 557.12 g/mol, XLogP of 6.65, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135806552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).