ethyl 7-(3,4-dihydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C17H20N4O4 — CID 4860390

IUPACethyl 7-(3,4-dihydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2ccc(O)c(O)c2)n2ncnc2N1
InChIInChI=1S/C17H20N4O4/c1-3-5-11-14(16(24)25-4-2)15(21-17(20-11)18-9-19-21)10-6-7-12(22)13(23)8-10/h6-9,15,22-23H,3-5H2,1-2H3,(H,18,19,20)
InChIKeyRTYUWUVTUWTRSK-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.32
Rot. Bonds5

About ethyl 7-(3,4-dihydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-(3,4-dihydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 4860390) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is ethyl 7-(3,4-dihydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(3,4-dihydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID4860390
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Nameethyl 7-(3,4-dihydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2ccc(O)c(O)c2)n2ncnc2N1
InChIInChI=1S/C17H20N4O4/c1-3-5-11-14(16(24)25-4-2)15(21-17(20-11)18-9-19-21)10-6-7-12(22)13(23)8-10/h6-9,15,22-23H,3-5H2,1-2H3,(H,18,19,20)
InChIKeyRTYUWUVTUWTRSK-UHFFFAOYSA-N
XLogP2.32
TPSA109.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

ethyl (7S)-7-(3-hydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135611639
ethyl 7-(3-methylphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3160686
ethyl 7-(4-chlorophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2942260
ethyl (7S)-7-(4-cyanophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137085045
ethyl (7R)-5-propyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 734005
ethyl (7S)-7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137140749
ethyl (7R)-7-[4-[(4-methylphenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137140750
ethyl (7R)-7-(2-methylphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135611642
ethyl (7S)-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137140758
ethyl (7R)-7-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137140762
ethyl (7R)-7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137140801
ethyl (7R)-7-(2,4-dichlorophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137085147

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(3,4-dihydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-(3,4-dihydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 4860390) is ethyl 7-(3,4-dihydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-(3,4-dihydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-(3,4-dihydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)C(c2ccc(O)c(O)c2)n2ncnc2N1.
What is the InChIKey of ethyl 7-(3,4-dihydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is RTYUWUVTUWTRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-3-5-11-14(16(24)25-4-2)15(21-17(20-11)18-9-19-21)10-6-7-12(22)13(23)8-10/h6-9,15,22-23H,3-5H2,1-2H3,(H,18,19,20).
What are the key properties of ethyl 7-(3,4-dihydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-(3,4-dihydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(3,4-dihydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4860390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).