(2,4-dimethylphenyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C16H16N4O2 — CID 31303371

IUPAC(2,4-dimethylphenyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccc(OC(=O)c2nc3nc(C)cc(C)n3n2)c(C)c1
InChIInChI=1S/C16H16N4O2/c1-9-5-6-13(10(2)7-9)22-15(21)14-18-16-17-11(3)8-12(4)20(16)19-14/h5-8H,1-4H3
InChIKeyRURVZNRMABTGDK-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.58
Rot. Bonds2

About (2,4-dimethylphenyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

(2,4-dimethylphenyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 31303371) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is (2,4-dimethylphenyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name(2,4-dimethylphenyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID31303371
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name(2,4-dimethylphenyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccc(OC(=O)c2nc3nc(C)cc(C)n3n2)c(C)c1
InChIInChI=1S/C16H16N4O2/c1-9-5-6-13(10(2)7-9)22-15(21)14-18-16-17-11(3)8-12(4)20(16)19-14/h5-8H,1-4H3
InChIKeyRURVZNRMABTGDK-UHFFFAOYSA-N
XLogP2.58
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of (2,4-dimethylphenyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 31303371) is (2,4-dimethylphenyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for (2,4-dimethylphenyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for (2,4-dimethylphenyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1ccc(OC(=O)c2nc3nc(C)cc(C)n3n2)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is RURVZNRMABTGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-9-5-6-13(10(2)7-9)22-15(21)14-18-16-17-11(3)8-12(4)20(16)19-14/h5-8H,1-4H3.
What are the key properties of (2,4-dimethylphenyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
(2,4-dimethylphenyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 296.33 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 31303371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).