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

C13H11N3 — CID 16735840

IUPAC5-methyl-3-[2-(3-methylphenyl)ethynyl]-1,2,4-triazine
SMILESCc1cccc(C#Cc2nncc(C)n2)c1
InChIInChI=1S/C13H11N3/c1-10-4-3-5-12(8-10)6-7-13-15-11(2)9-14-16-13/h3-5,8-9H,1-2H3
InChIKeySGAMWPHZFACGBU-UHFFFAOYSA-N
MW209.25 g/mol
LogP1.89
Rot. Bonds

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

5-methyl-3-[2-(3-methylphenyl)ethynyl]-1,2,4-triazine (PubChem CID 16735840) has the molecular formula C13H11N3 and a molecular weight of 209.25 g/mol. Its IUPAC name is 5-methyl-3-[2-(3-methylphenyl)ethynyl]-1,2,4-triazine.

Molecular Properties

Compound Name5-methyl-3-[2-(3-methylphenyl)ethynyl]-1,2,4-triazine
PubChem CID16735840
Molecular FormulaC13H11N3
Molecular Weight209.25 g/mol
Exact Mass209.10
IUPAC Name5-methyl-3-[2-(3-methylphenyl)ethynyl]-1,2,4-triazine
SMILESCc1cccc(C#Cc2nncc(C)n2)c1
InChIInChI=1S/C13H11N3/c1-10-4-3-5-12(8-10)6-7-13-15-11(2)9-14-16-13/h3-5,8-9H,1-2H3
InChIKeySGAMWPHZFACGBU-UHFFFAOYSA-N
XLogP1.89
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 51.89
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-(3-methylphenyl)ethynyl]-1,2,4-triazine?
The IUPAC name of 5-methyl-3-[2-(3-methylphenyl)ethynyl]-1,2,4-triazine (CID 16735840) is 5-methyl-3-[2-(3-methylphenyl)ethynyl]-1,2,4-triazine.
What is the SMILES notation for 5-methyl-3-[2-(3-methylphenyl)ethynyl]-1,2,4-triazine?
The canonical SMILES for 5-methyl-3-[2-(3-methylphenyl)ethynyl]-1,2,4-triazine is Cc1cccc(C#Cc2nncc(C)n2)c1.
What is the InChIKey of 5-methyl-3-[2-(3-methylphenyl)ethynyl]-1,2,4-triazine?
The InChIKey is SGAMWPHZFACGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3/c1-10-4-3-5-12(8-10)6-7-13-15-11(2)9-14-16-13/h3-5,8-9H,1-2H3.
What are the key properties of 5-methyl-3-[2-(3-methylphenyl)ethynyl]-1,2,4-triazine?
5-methyl-3-[2-(3-methylphenyl)ethynyl]-1,2,4-triazine has a molecular weight of 209.25 g/mol, XLogP of 1.89, 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-(3-methylphenyl)ethynyl]-1,2,4-triazine is sourced from PubChem (CID 16735840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).