ethyl 5-amino-2-(1H-indol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate

C16H14N6O2 — CID 162644131

IUPACethyl 5-amino-2-(1H-indol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
SMILESCCOC(=O)c1cnc(N)n2nc(-c3cc4ccccc4[nH]3)nc12
InChIInChI=1S/C16H14N6O2/c1-2-24-15(23)10-8-18-16(17)22-14(10)20-13(21-22)12-7-9-5-3-4-6-11(9)19-12/h3-8,19H,2H2,1H3,(H2,17,18)
InChIKeyQKKKGFZONDEGHG-UHFFFAOYSA-N
MW322.33 g/mol
LogP2.03
Rot. Bonds3

About ethyl 5-amino-2-(1H-indol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate

ethyl 5-amino-2-(1H-indol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate (PubChem CID 162644131) has the molecular formula C16H14N6O2 and a molecular weight of 322.33 g/mol. Its IUPAC name is ethyl 5-amino-2-(1H-indol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-2-(1H-indol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
PubChem CID162644131
Molecular FormulaC16H14N6O2
Molecular Weight322.33 g/mol
Exact Mass322.12
IUPAC Nameethyl 5-amino-2-(1H-indol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
SMILESCCOC(=O)c1cnc(N)n2nc(-c3cc4ccccc4[nH]3)nc12
InChIInChI=1S/C16H14N6O2/c1-2-24-15(23)10-8-18-16(17)22-14(10)20-13(21-22)12-7-9-5-3-4-6-11(9)19-12/h3-8,19H,2H2,1H3,(H2,17,18)
InChIKeyQKKKGFZONDEGHG-UHFFFAOYSA-N
XLogP2.03
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-(1H-indol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
The IUPAC name of ethyl 5-amino-2-(1H-indol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate (CID 162644131) is ethyl 5-amino-2-(1H-indol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate.
What is the SMILES notation for ethyl 5-amino-2-(1H-indol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
The canonical SMILES for ethyl 5-amino-2-(1H-indol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate is CCOC(=O)c1cnc(N)n2nc(-c3cc4ccccc4[nH]3)nc12.
What is the InChIKey of ethyl 5-amino-2-(1H-indol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
The InChIKey is QKKKGFZONDEGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O2/c1-2-24-15(23)10-8-18-16(17)22-14(10)20-13(21-22)12-7-9-5-3-4-6-11(9)19-12/h3-8,19H,2H2,1H3,(H2,17,18).
What are the key properties of ethyl 5-amino-2-(1H-indol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
ethyl 5-amino-2-(1H-indol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate has a molecular weight of 322.33 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-(1H-indol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate is sourced from PubChem (CID 162644131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).