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

C13H9N3O2 — CID 16736025

IUPAC3-[2-(1,3-benzodioxol-5-yl)ethynyl]-5-methyl-1,2,4-triazine
SMILESCc1cnnc(C#Cc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C13H9N3O2/c1-9-7-14-16-13(15-9)5-3-10-2-4-11-12(6-10)18-8-17-11/h2,4,6-7H,8H2,1H3
InChIKeyABIFKGGJIMDKEJ-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.31
Rot. Bonds

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

3-[2-(1,3-benzodioxol-5-yl)ethynyl]-5-methyl-1,2,4-triazine (PubChem CID 16736025) has the molecular formula C13H9N3O2 and a molecular weight of 239.23 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yl)ethynyl]-5-methyl-1,2,4-triazine.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-yl)ethynyl]-5-methyl-1,2,4-triazine
PubChem CID16736025
Molecular FormulaC13H9N3O2
Molecular Weight239.23 g/mol
Exact Mass239.07
IUPAC Name3-[2-(1,3-benzodioxol-5-yl)ethynyl]-5-methyl-1,2,4-triazine
SMILESCc1cnnc(C#Cc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C13H9N3O2/c1-9-7-14-16-13(15-9)5-3-10-2-4-11-12(6-10)18-8-17-11/h2,4,6-7H,8H2,1H3
InChIKeyABIFKGGJIMDKEJ-UHFFFAOYSA-N
XLogP1.31
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-(1,3-benzodioxol-5-yl)ethynyl]-5-methyl-1,2,4-triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459548
2-(1,3-benzodioxol-5-yl)ethynyl-trimethylsilane
CID 10911026
5-(2-phenylethynyl)-1,3-benzodioxole
CID 101498282
5-[2-[2-[2-(3,4-dimethoxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]-1,3-benzodioxole
CID 170459710
7-[2-(1,3-benzodioxol-5-yl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine
CID 69292433
5-[2-(3,5-dimethoxyphenyl)ethynyl]-1,3-benzodioxole
CID 171920415
4-(1,3-benzodioxol-5-yl)-2-methylbut-3-yn-2-ol
CID 134862576
5-(4-phenylbuta-1,3-diynyl)-1,3-benzodioxole
CID 71360276
3-(1,3-benzodioxol-5-yl)prop-2-yn-1-ol
CID 11137646
2-[5-[2-(1,3-benzodioxol-5-yl)ethynyl]-2-pyridinyl]-5-[2-(3-methoxyphenyl)ethynyl]pyridine
CID 171920339
methyl 4-[2-[3-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]ethynyl]benzoate
CID 170459639
5-[2-[3-ethynyl-5-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]-1,3-benzodioxole
CID 170459625

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)ethynyl]-5-methyl-1,2,4-triazine?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)ethynyl]-5-methyl-1,2,4-triazine (CID 16736025) is 3-[2-(1,3-benzodioxol-5-yl)ethynyl]-5-methyl-1,2,4-triazine.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yl)ethynyl]-5-methyl-1,2,4-triazine?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yl)ethynyl]-5-methyl-1,2,4-triazine is Cc1cnnc(C#Cc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yl)ethynyl]-5-methyl-1,2,4-triazine?
The InChIKey is ABIFKGGJIMDKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2/c1-9-7-14-16-13(15-9)5-3-10-2-4-11-12(6-10)18-8-17-11/h2,4,6-7H,8H2,1H3.
What are the key properties of 3-[2-(1,3-benzodioxol-5-yl)ethynyl]-5-methyl-1,2,4-triazine?
3-[2-(1,3-benzodioxol-5-yl)ethynyl]-5-methyl-1,2,4-triazine has a molecular weight of 239.23 g/mol, XLogP of 1.31, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-yl)ethynyl]-5-methyl-1,2,4-triazine is sourced from PubChem (CID 16736025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).