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

C26H29ClN4O4S — CID 135806662

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

ethyl 7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135806662) has the molecular formula C26H29ClN4O4S and a molecular weight of 529.06 g/mol. Its IUPAC name is ethyl 7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135806662
• Molecular Formula: C26H29ClN4O4S
• Molecular Weight: 529.06 g/mol
• Exact Mass: 528.16
• IUPAC Name: ethyl 7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCSc1nc2n(n1)C(c1ccc(OCc3cccc(Cl)c3)c(OC)c1)C(C(=O)OCC)=C(C)N2
• InChI: InChI=1S/C26H29ClN4O4S/c1-5-12-36-26-29-25-28-16(3)22(24(32)34-6-2)23(31(25)30-26)18-10-11-20(21(14-18)33-4)35-15-17-8-7-9-19(27)13-17/h7-11,13-14,23H,5-6,12,15H2,1-4H3,(H,28,29,30)
• InChIKey: LLMHIGBMMDLIFJ-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.06
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135806662) is ethyl 7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-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]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCSc1nc2n(n1)C(c1ccc(OCc3cccc(Cl)c3)c(OC)c1)C(C(=O)OCC)=C(C)N2.

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

The InChIKey is LLMHIGBMMDLIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4S/c1-5-12-36-26-29-25-28-16(3)22(24(32)34-6-2)23(31(25)30-26)18-10-11-20(21(14-18)33-4)35-15-17-8-7-9-19(27)13-17/h7-11,13-14,23H,5-6,12,15H2,1-4H3,(H,28,29,30).

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

ethyl 7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 529.06 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135806662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).