ethyl 7-(4-hydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C17H20N4O3 — CID 2984741

IUPACethyl 7-(4-hydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2ccc(O)cc2)n2ncnc2N1
InChIInChI=1S/C17H20N4O3/c1-3-5-13-14(16(23)24-4-2)15(11-6-8-12(22)9-7-11)21-17(20-13)18-10-19-21/h6-10,15,22H,3-5H2,1-2H3,(H,18,19,20)
InChIKeyNLOBXDNWPMSWNW-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.62
Rot. Bonds5

About ethyl 7-(4-hydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-(4-hydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 2984741) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is ethyl 7-(4-hydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(4-hydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID2984741
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Nameethyl 7-(4-hydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2ccc(O)cc2)n2ncnc2N1
InChIInChI=1S/C17H20N4O3/c1-3-5-13-14(16(23)24-4-2)15(11-6-8-12(22)9-7-11)21-17(20-13)18-10-19-21/h6-10,15,22H,3-5H2,1-2H3,(H,18,19,20)
InChIKeyNLOBXDNWPMSWNW-UHFFFAOYSA-N
XLogP2.62
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-hydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-(4-hydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 2984741) is ethyl 7-(4-hydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-(4-hydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-(4-hydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)C(c2ccc(O)cc2)n2ncnc2N1.
What is the InChIKey of ethyl 7-(4-hydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is NLOBXDNWPMSWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-3-5-13-14(16(23)24-4-2)15(11-6-8-12(22)9-7-11)21-17(20-13)18-10-19-21/h6-10,15,22H,3-5H2,1-2H3,(H,18,19,20).
What are the key properties of ethyl 7-(4-hydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-(4-hydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-hydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2984741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).