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

C24H26N4O3S — CID 135807183

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACbenzyl 7-(3-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCSc1nc2n(n1)C(c1cccc(OC)c1)C(C(=O)OCc1ccccc1)=C(C)N2
InChIInChI=1S/C24H26N4O3S/c1-4-13-32-24-26-23-25-16(2)20(22(29)31-15-17-9-6-5-7-10-17)21(28(23)27-24)18-11-8-12-19(14-18)30-3/h5-12,14,21H,4,13,15H2,1-3H3,(H,25,26,27)
InChIKeyTXOXQCXXZGNOTR-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.82
Rot. Bonds8

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

Benzyl 7-(3-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135807183) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is benzyl 7-(3-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound NameBenzyl 7-(3-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135807183
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Namebenzyl 7-(3-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCSc1nc2n(n1)C(c1cccc(OC)c1)C(C(=O)OCc1ccccc1)=C(C)N2
InChIInChI=1S/C24H26N4O3S/c1-4-13-32-24-26-23-25-16(2)20(22(29)31-15-17-9-6-5-7-10-17)21(28(23)27-24)18-11-8-12-19(14-18)30-3/h5-12,14,21H,4,13,15H2,1-3H3,(H,25,26,27)
InChIKeyTXOXQCXXZGNOTR-UHFFFAOYSA-N
XLogP4.82
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of Benzyl 7-(3-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of Benzyl 7-(3-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135807183) is benzyl 7-(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 Benzyl 7-(3-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for Benzyl 7-(3-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCSc1nc2n(n1)C(c1cccc(OC)c1)C(C(=O)OCc1ccccc1)=C(C)N2.
What is the InChIKey of Benzyl 7-(3-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is TXOXQCXXZGNOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-4-13-32-24-26-23-25-16(2)20(22(29)31-15-17-9-6-5-7-10-17)21(28(23)27-24)18-11-8-12-19(14-18)30-3/h5-12,14,21H,4,13,15H2,1-3H3,(H,25,26,27).
What are the key properties of Benzyl 7-(3-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
Benzyl 7-(3-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 450.56 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Benzyl 7-(3-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135807183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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