5-methyl-3-(2-phenylethynyl)-1,2,4-triazine

C12H9N3 — CID 16736030

IUPAC5-methyl-3-(2-phenylethynyl)-1,2,4-triazine
SMILESCc1cnnc(C#Cc2ccccc2)n1
InChIInChI=1S/C12H9N3/c1-10-9-13-15-12(14-10)8-7-11-5-3-2-4-6-11/h2-6,9H,1H3
InChIKeyPXUGAXNBWJVVQY-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.58
Rot. Bonds

About 5-methyl-3-(2-phenylethynyl)-1,2,4-triazine

5-methyl-3-(2-phenylethynyl)-1,2,4-triazine (PubChem CID 16736030) has the molecular formula C12H9N3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 5-methyl-3-(2-phenylethynyl)-1,2,4-triazine.

Molecular Properties

Compound Name5-methyl-3-(2-phenylethynyl)-1,2,4-triazine
PubChem CID16736030
Molecular FormulaC12H9N3
Molecular Weight195.22 g/mol
Exact Mass195.08
IUPAC Name5-methyl-3-(2-phenylethynyl)-1,2,4-triazine
SMILESCc1cnnc(C#Cc2ccccc2)n1
InChIInChI=1S/C12H9N3/c1-10-9-13-15-12(14-10)8-7-11-5-3-2-4-6-11/h2-6,9H,1H3
InChIKeyPXUGAXNBWJVVQY-UHFFFAOYSA-N
XLogP1.58
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2-phenylethynyl)-1,2,4-triazine?
The IUPAC name of 5-methyl-3-(2-phenylethynyl)-1,2,4-triazine (CID 16736030) is 5-methyl-3-(2-phenylethynyl)-1,2,4-triazine.
What is the SMILES notation for 5-methyl-3-(2-phenylethynyl)-1,2,4-triazine?
The canonical SMILES for 5-methyl-3-(2-phenylethynyl)-1,2,4-triazine is Cc1cnnc(C#Cc2ccccc2)n1.
What is the InChIKey of 5-methyl-3-(2-phenylethynyl)-1,2,4-triazine?
The InChIKey is PXUGAXNBWJVVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3/c1-10-9-13-15-12(14-10)8-7-11-5-3-2-4-6-11/h2-6,9H,1H3.
What are the key properties of 5-methyl-3-(2-phenylethynyl)-1,2,4-triazine?
5-methyl-3-(2-phenylethynyl)-1,2,4-triazine has a molecular weight of 195.22 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2-phenylethynyl)-1,2,4-triazine is sourced from PubChem (CID 16736030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).