ethyl 5-amino-2-(3,4-dihydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate

C14H13N5O4 — CID 162652864

IUPACethyl 5-amino-2-(3,4-dihydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
SMILESCCOC(=O)c1cnc(N)n2nc(-c3ccc(O)c(O)c3)nc12
InChIInChI=1S/C14H13N5O4/c1-2-23-13(22)8-6-16-14(15)19-12(8)17-11(18-19)7-3-4-9(20)10(21)5-7/h3-6,20-21H,2H2,1H3,(H2,15,16)
InChIKeyRLWCDORLWHHVNI-UHFFFAOYSA-N
MW315.29 g/mol
LogP0.96
Rot. Bonds3

About ethyl 5-amino-2-(3,4-dihydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate

ethyl 5-amino-2-(3,4-dihydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate (PubChem CID 162652864) has the molecular formula C14H13N5O4 and a molecular weight of 315.29 g/mol. Its IUPAC name is ethyl 5-amino-2-(3,4-dihydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-2-(3,4-dihydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
PubChem CID162652864
Molecular FormulaC14H13N5O4
Molecular Weight315.29 g/mol
Exact Mass315.10
IUPAC Nameethyl 5-amino-2-(3,4-dihydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
SMILESCCOC(=O)c1cnc(N)n2nc(-c3ccc(O)c(O)c3)nc12
InChIInChI=1S/C14H13N5O4/c1-2-23-13(22)8-6-16-14(15)19-12(8)17-11(18-19)7-3-4-9(20)10(21)5-7/h3-6,20-21H,2H2,1H3,(H2,15,16)
InChIKeyRLWCDORLWHHVNI-UHFFFAOYSA-N
XLogP0.96
TPSA135.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-(3,4-dihydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
The IUPAC name of ethyl 5-amino-2-(3,4-dihydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate (CID 162652864) is ethyl 5-amino-2-(3,4-dihydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate.
What is the SMILES notation for ethyl 5-amino-2-(3,4-dihydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
The canonical SMILES for ethyl 5-amino-2-(3,4-dihydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate is CCOC(=O)c1cnc(N)n2nc(-c3ccc(O)c(O)c3)nc12.
What is the InChIKey of ethyl 5-amino-2-(3,4-dihydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
The InChIKey is RLWCDORLWHHVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O4/c1-2-23-13(22)8-6-16-14(15)19-12(8)17-11(18-19)7-3-4-9(20)10(21)5-7/h3-6,20-21H,2H2,1H3,(H2,15,16).
What are the key properties of ethyl 5-amino-2-(3,4-dihydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
ethyl 5-amino-2-(3,4-dihydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate has a molecular weight of 315.29 g/mol, XLogP of 0.96, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-(3,4-dihydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate is sourced from PubChem (CID 162652864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).