3-[2-(2-methoxyphenyl)ethynyl]-5-methyl-1,2,4-triazine

C13H11N3O — CID 16736018

IUPAC3-[2-(2-methoxyphenyl)ethynyl]-5-methyl-1,2,4-triazine
SMILESCOc1ccccc1C#Cc1nncc(C)n1
InChIInChI=1S/C13H11N3O/c1-10-9-14-16-13(15-10)8-7-11-5-3-4-6-12(11)17-2/h3-6,9H,1-2H3
InChIKeyUMYJTGYMPYHDDR-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.59
Rot. Bonds1

About 3-[2-(2-methoxyphenyl)ethynyl]-5-methyl-1,2,4-triazine

3-[2-(2-methoxyphenyl)ethynyl]-5-methyl-1,2,4-triazine (PubChem CID 16736018) has the molecular formula C13H11N3O and a molecular weight of 225.25 g/mol. Its IUPAC name is 3-[2-(2-methoxyphenyl)ethynyl]-5-methyl-1,2,4-triazine.

Molecular Properties

Compound Name3-[2-(2-methoxyphenyl)ethynyl]-5-methyl-1,2,4-triazine
PubChem CID16736018
Molecular FormulaC13H11N3O
Molecular Weight225.25 g/mol
Exact Mass225.09
IUPAC Name3-[2-(2-methoxyphenyl)ethynyl]-5-methyl-1,2,4-triazine
SMILESCOc1ccccc1C#Cc1nncc(C)n1
InChIInChI=1S/C13H11N3O/c1-10-9-14-16-13(15-10)8-7-11-5-3-4-6-12(11)17-2/h3-6,9H,1-2H3
InChIKeyUMYJTGYMPYHDDR-UHFFFAOYSA-N
XLogP1.59
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[2-(2-methoxyphenyl)ethynyl]-5-methyl-1,2,4-triazine?
The IUPAC name of 3-[2-(2-methoxyphenyl)ethynyl]-5-methyl-1,2,4-triazine (CID 16736018) is 3-[2-(2-methoxyphenyl)ethynyl]-5-methyl-1,2,4-triazine.
What is the SMILES notation for 3-[2-(2-methoxyphenyl)ethynyl]-5-methyl-1,2,4-triazine?
The canonical SMILES for 3-[2-(2-methoxyphenyl)ethynyl]-5-methyl-1,2,4-triazine is COc1ccccc1C#Cc1nncc(C)n1.
What is the InChIKey of 3-[2-(2-methoxyphenyl)ethynyl]-5-methyl-1,2,4-triazine?
The InChIKey is UMYJTGYMPYHDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O/c1-10-9-14-16-13(15-10)8-7-11-5-3-4-6-12(11)17-2/h3-6,9H,1-2H3.
What are the key properties of 3-[2-(2-methoxyphenyl)ethynyl]-5-methyl-1,2,4-triazine?
3-[2-(2-methoxyphenyl)ethynyl]-5-methyl-1,2,4-triazine has a molecular weight of 225.25 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxyphenyl)ethynyl]-5-methyl-1,2,4-triazine is sourced from PubChem (CID 16736018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).