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

C14H16N4O3 — CID 136839558

IUPACethyl 2-(4-hydroxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1CNc2nc(-c3ccc(O)cc3)nn2C1
InChIInChI=1S/C14H16N4O3/c1-2-21-13(20)10-7-15-14-16-12(17-18(14)8-10)9-3-5-11(19)6-4-9/h3-6,10,19H,2,7-8H2,1H3,(H,15,16,17)
InChIKeyLCEDKHUWRFNKCF-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.26
Rot. Bonds3

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

ethyl 2-(4-hydroxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136839558) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is ethyl 2-(4-hydroxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-hydroxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID136839558
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Nameethyl 2-(4-hydroxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1CNc2nc(-c3ccc(O)cc3)nn2C1
InChIInChI=1S/C14H16N4O3/c1-2-21-13(20)10-7-15-14-16-12(17-18(14)8-10)9-3-5-11(19)6-4-9/h3-6,10,19H,2,7-8H2,1H3,(H,15,16,17)
InChIKeyLCEDKHUWRFNKCF-UHFFFAOYSA-N
XLogP1.26
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-(4-hydroxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 2-methyl-3-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136840480
ethyl (7R)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxylate
CID 124708283
ethyl 2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136838855
ethyl 3-bromo-2-carbamoyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136841899
ethyl 2-(2,2-dimethylpropyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136841054
ethyl 3-bromo-2-tert-butyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136839422
ethyl 3,5-dimethyl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene-10-carboxylate
CID 136841316
4-(1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-11-yl)phenol
CID 136839574
ethane;ethyl 1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 91170420
ethyl (2S)-5-(4-hydroxyphenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 135407263
ethyl 6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepine-6-carboxylate
CID 131439688
ethyl (3R)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 764762

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-hydroxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-(4-hydroxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 136839558) is ethyl 2-(4-hydroxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-(4-hydroxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-(4-hydroxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1CNc2nc(-c3ccc(O)cc3)nn2C1.
What is the InChIKey of ethyl 2-(4-hydroxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is LCEDKHUWRFNKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-2-21-13(20)10-7-15-14-16-12(17-18(14)8-10)9-3-5-11(19)6-4-9/h3-6,10,19H,2,7-8H2,1H3,(H,15,16,17).
What are the key properties of ethyl 2-(4-hydroxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 2-(4-hydroxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 288.31 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-hydroxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136839558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).