6-(2-phenylethynyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C13H8N4 — CID 50913149

IUPAC6-(2-phenylethynyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESC(#Cc1cnc2ncnn2c1)c1ccccc1
InChIInChI=1S/C13H8N4/c1-2-4-11(5-3-1)6-7-12-8-14-13-15-10-16-17(13)9-12/h1-5,8-10H
InChIKeyAHHQDWYUBOVTAN-UHFFFAOYSA-N
MW220.24 g/mol
LogP1.52
Rot. Bonds

About 6-(2-phenylethynyl)-[1,2,4]triazolo[1,5-a]pyrimidine

6-(2-phenylethynyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 50913149) has the molecular formula C13H8N4 and a molecular weight of 220.24 g/mol. Its IUPAC name is 6-(2-phenylethynyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-(2-phenylethynyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID50913149
Molecular FormulaC13H8N4
Molecular Weight220.24 g/mol
Exact Mass220.07
IUPAC Name6-(2-phenylethynyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESC(#Cc1cnc2ncnn2c1)c1ccccc1
InChIInChI=1S/C13H8N4/c1-2-4-11(5-3-1)6-7-12-8-14-13-15-10-16-17(13)9-12/h1-5,8-10H
InChIKeyAHHQDWYUBOVTAN-UHFFFAOYSA-N
XLogP1.52
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
1,3-dihydroisoindol-2-yl-[6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 50912870
3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid
CID 84772253
3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-ol
CID 15578993
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
2-phenylethynylbenzene;sulfur dioxide
CID 175266779
oxophosphanium;2-phenylethynylbenzene
CID 161111354
3,5,6,8-tetrakis(2-phenylethynyl)-1,10-phenanthroline
CID 86012881
N,N-dimethyl-5-(2-phenylethynyl)pyridin-2-amine
CID 58483730
2-ethoxy-5-(2-phenylethynyl)pyrimidine
CID 44592675

Frequently Asked Questions

What is the IUPAC name of 6-(2-phenylethynyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 6-(2-phenylethynyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 50913149) is 6-(2-phenylethynyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-(2-phenylethynyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-(2-phenylethynyl)-[1,2,4]triazolo[1,5-a]pyrimidine is C(#Cc1cnc2ncnn2c1)c1ccccc1.
What is the InChIKey of 6-(2-phenylethynyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is AHHQDWYUBOVTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4/c1-2-4-11(5-3-1)6-7-12-8-14-13-15-10-16-17(13)9-12/h1-5,8-10H.
What are the key properties of 6-(2-phenylethynyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
6-(2-phenylethynyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 220.24 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-phenylethynyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 50913149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).