phenacyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C16H14N4O3 — CID 2659057

IUPACphenacyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)c3ccccc3)nc2n1
InChIInChI=1S/C16H14N4O3/c1-10-8-11(2)20-16(17-10)18-14(19-20)15(22)23-9-13(21)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeyBILWLABEBNZFKC-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.78
Rot. Bonds4

About phenacyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

phenacyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 2659057) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is phenacyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namephenacyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID2659057
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Namephenacyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)c3ccccc3)nc2n1
InChIInChI=1S/C16H14N4O3/c1-10-8-11(2)20-16(17-10)18-14(19-20)15(22)23-9-13(21)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeyBILWLABEBNZFKC-UHFFFAOYSA-N
XLogP1.78
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze phenacyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of phenacyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of phenacyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 2659057) is phenacyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for phenacyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for phenacyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(C)n2nc(C(=O)OCC(=O)c3ccccc3)nc2n1.
What is the InChIKey of phenacyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is BILWLABEBNZFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-10-8-11(2)20-16(17-10)18-14(19-20)15(22)23-9-13(21)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3.
What are the key properties of phenacyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
phenacyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 310.31 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 2659057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).