2-amino-7-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid

C14H13N5O3 — CID 90016532

IUPAC2-amino-7-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESNc1nc2n(CCc3ccccc3)cc(C(=O)O)c(=O)n2n1
InChIInChI=1S/C14H13N5O3/c15-13-16-14-18(7-6-9-4-2-1-3-5-9)8-10(12(21)22)11(20)19(14)17-13/h1-5,8H,6-7H2,(H2,15,17)(H,21,22)
InChIKeyXIHOQYGRMJPATB-UHFFFAOYSA-N
MW299.29 g/mol
LogP0.41
Rot. Bonds4

About 2-amino-7-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid

2-amino-7-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 90016532) has the molecular formula C14H13N5O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is 2-amino-7-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-amino-7-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
PubChem CID90016532
Molecular FormulaC14H13N5O3
Molecular Weight299.29 g/mol
Exact Mass299.10
IUPAC Name2-amino-7-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESNc1nc2n(CCc3ccccc3)cc(C(=O)O)c(=O)n2n1
InChIInChI=1S/C14H13N5O3/c15-13-16-14-18(7-6-9-4-2-1-3-5-9)8-10(12(21)22)11(20)19(14)17-13/h1-5,8H,6-7H2,(H2,15,17)(H,21,22)
InChIKeyXIHOQYGRMJPATB-UHFFFAOYSA-N
XLogP0.41
TPSA115.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-amino-7-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid (CID 90016532) is 2-amino-7-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-amino-7-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-amino-7-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid is Nc1nc2n(CCc3ccccc3)cc(C(=O)O)c(=O)n2n1.
What is the InChIKey of 2-amino-7-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is XIHOQYGRMJPATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3/c15-13-16-14-18(7-6-9-4-2-1-3-5-9)8-10(12(21)22)11(20)19(14)17-13/h1-5,8H,6-7H2,(H2,15,17)(H,21,22).
What are the key properties of 2-amino-7-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid?
2-amino-7-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 299.29 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 90016532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).