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

C15H11N5O2 — CID 18207172

IUPAC(4-cyanophenyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)Oc3ccc(C#N)cc3)nc2n1
InChIInChI=1S/C15H11N5O2/c1-9-7-10(2)20-15(17-9)18-13(19-20)14(21)22-12-5-3-11(8-16)4-6-12/h3-7H,1-2H3
InChIKeyOPLUHDJDBFRIOM-UHFFFAOYSA-N
MW293.29 g/mol
LogP1.83
Rot. Bonds2

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

(4-cyanophenyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 18207172) has the molecular formula C15H11N5O2 and a molecular weight of 293.29 g/mol. Its IUPAC name is (4-cyanophenyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID18207172
Molecular FormulaC15H11N5O2
Molecular Weight293.29 g/mol
Exact Mass293.09
IUPAC Name(4-cyanophenyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)Oc3ccc(C#N)cc3)nc2n1
InChIInChI=1S/C15H11N5O2/c1-9-7-10(2)20-15(17-9)18-13(19-20)14(21)22-12-5-3-11(8-16)4-6-12/h3-7H,1-2H3
InChIKeyOPLUHDJDBFRIOM-UHFFFAOYSA-N
XLogP1.83
TPSA93.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (4-cyanophenyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of (4-cyanophenyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 18207172) is (4-cyanophenyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for (4-cyanophenyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for (4-cyanophenyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(C)n2nc(C(=O)Oc3ccc(C#N)cc3)nc2n1.
What is the InChIKey of (4-cyanophenyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is OPLUHDJDBFRIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O2/c1-9-7-10(2)20-15(17-9)18-13(19-20)14(21)22-12-5-3-11(8-16)4-6-12/h3-7H,1-2H3.
What are the key properties of (4-cyanophenyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
(4-cyanophenyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 293.29 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 18207172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).