ethyl 2-benzyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C15H14N4O3 — CID 935388

IUPACethyl 2-benzyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2nc(Cc3ccccc3)[nH]n2c1=O
InChIInChI=1S/C15H14N4O3/c1-2-22-14(21)11-9-16-15-17-12(18-19(15)13(11)20)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,16,17,18)
InChIKeyQQOGHQGTUCCYJK-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.19
Rot. Bonds4

About ethyl 2-benzyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 2-benzyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 935388) has the molecular formula C15H14N4O3 and a molecular weight of 298.30 g/mol. Its IUPAC name is ethyl 2-benzyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID935388
Molecular FormulaC15H14N4O3
Molecular Weight298.30 g/mol
Exact Mass298.11
IUPAC Nameethyl 2-benzyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2nc(Cc3ccccc3)[nH]n2c1=O
InChIInChI=1S/C15H14N4O3/c1-2-22-14(21)11-9-16-15-17-12(18-19(15)13(11)20)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,16,17,18)
InChIKeyQQOGHQGTUCCYJK-UHFFFAOYSA-N
XLogP1.19
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-benzyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 935388) is ethyl 2-benzyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-benzyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-benzyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)c1cnc2nc(Cc3ccccc3)[nH]n2c1=O.
What is the InChIKey of ethyl 2-benzyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is QQOGHQGTUCCYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3/c1-2-22-14(21)11-9-16-15-17-12(18-19(15)13(11)20)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,16,17,18).
What are the key properties of ethyl 2-benzyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 2-benzyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 298.30 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 935388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).