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Ethyl 2-(4-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C20H20N4O3S — CID 135610241

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

IUPACethyl 2-(4-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(-c3ccc(OC)cc3)nn2C1c1cccs1
InChIInChI=1S/C20H20N4O3S/c1-4-27-19(25)16-12(2)21-20-22-18(13-7-9-14(26-3)10-8-13)23-24(20)17(16)15-6-5-11-28-15/h5-11,17H,4H2,1-3H3,(H,21,22,23)
InChIKeyGFLUYOPFMIVANK-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.87
Rot. Bonds5

About Ethyl 2-(4-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

Ethyl 2-(4-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135610241) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is ethyl 2-(4-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound NameEthyl 2-(4-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135610241
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Nameethyl 2-(4-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(-c3ccc(OC)cc3)nn2C1c1cccs1
InChIInChI=1S/C20H20N4O3S/c1-4-27-19(25)16-12(2)21-20-22-18(13-7-9-14(26-3)10-8-13)23-24(20)17(16)15-6-5-11-28-15/h5-11,17H,4H2,1-3H3,(H,21,22,23)
InChIKeyGFLUYOPFMIVANK-UHFFFAOYSA-N
XLogP3.87
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of Ethyl 2-(4-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of Ethyl 2-(4-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135610241) is ethyl 2-(4-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for Ethyl 2-(4-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for Ethyl 2-(4-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(-c3ccc(OC)cc3)nn2C1c1cccs1.
What is the InChIKey of Ethyl 2-(4-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is GFLUYOPFMIVANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-4-27-19(25)16-12(2)21-20-22-18(13-7-9-14(26-3)10-8-13)23-24(20)17(16)15-6-5-11-28-15/h5-11,17H,4H2,1-3H3,(H,21,22,23).
What are the key properties of Ethyl 2-(4-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
Ethyl 2-(4-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 2-(4-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135610241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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