4-benzyl-2-cyclopropyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid

C16H14N4O3 — CID 72546634

IUPAC4-benzyl-2-cyclopropyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccccc2)c2nc(C3CC3)nn2c1=O
InChIInChI=1S/C16H14N4O3/c21-14-12(15(22)23)9-19(8-10-4-2-1-3-5-10)16-17-13(11-6-7-11)18-20(14)16/h1-5,9,11H,6-8H2,(H,22,23)
InChIKeyCLXSDWMPGCKGEX-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.51
Rot. Bonds4

About 4-benzyl-2-cyclopropyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid

4-benzyl-2-cyclopropyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 72546634) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 4-benzyl-2-cyclopropyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-benzyl-2-cyclopropyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
PubChem CID72546634
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name4-benzyl-2-cyclopropyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccccc2)c2nc(C3CC3)nn2c1=O
InChIInChI=1S/C16H14N4O3/c21-14-12(15(22)23)9-19(8-10-4-2-1-3-5-10)16-17-13(11-6-7-11)18-20(14)16/h1-5,9,11H,6-8H2,(H,22,23)
InChIKeyCLXSDWMPGCKGEX-UHFFFAOYSA-N
XLogP1.51
TPSA89.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(4-chlorophenyl)ethyl]-2-cyclopropyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 72546637
2-amino-7-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 90016532
4-benzyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 123608382
1-benzyl-3-cyclopropylpyrazole-4-carboxamide
CID 156875605
1-benzyl-2,4-dioxopyrimidine-5-carboxylic acid
CID 79014884
1-benzyl-5-chloro-2-oxopyridine-3-carboxylic acid
CID 2764352
ethyl 2-benzyl-5-cyclopropyl-1,2,4-triazole-3-carboxylate
CID 166121923
(1-benzylindol-3-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 110883917
1-[(2-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)methyl]azepane
CID 131899572
1-benzyl-6-cyano-4-oxopyridine-3-carboxylic acid
CID 70608832
N-benzyl-2-(2-cyclohexyl-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)acetamide
CID 50750664
ethyl 1-benzyl-4-cyclopropylimidazole-2-carboxylate
CID 175214507

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-cyclopropyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-benzyl-2-cyclopropyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid (CID 72546634) is 4-benzyl-2-cyclopropyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-benzyl-2-cyclopropyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-benzyl-2-cyclopropyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid is O=C(O)c1cn(Cc2ccccc2)c2nc(C3CC3)nn2c1=O.
What is the InChIKey of 4-benzyl-2-cyclopropyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is CLXSDWMPGCKGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c21-14-12(15(22)23)9-19(8-10-4-2-1-3-5-10)16-17-13(11-6-7-11)18-20(14)16/h1-5,9,11H,6-8H2,(H,22,23).
What are the key properties of 4-benzyl-2-cyclopropyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid?
4-benzyl-2-cyclopropyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 310.31 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-cyclopropyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 72546634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).