2-ethynyl-[1,2,4]triazolo[1,5-a]pyrimidine;toluene

C14H12N4 — CID 88532759

IUPAC2-ethynyl-[1,2,4]triazolo[1,5-a]pyrimidine;toluene
SMILESC#Cc1nc2ncccn2n1.Cc1ccccc1
InChIInChI=1S/C7H4N4.C7H8/c1-2-6-9-7-8-4-3-5-11(7)10-6;1-7-5-3-2-4-6-7/h1,3-5H;2-6H,1H3
InChIKeyRGAHKDSRIYCBNS-UHFFFAOYSA-N
MW236.28 g/mol
LogP2.10
Rot. Bonds

About 2-ethynyl-[1,2,4]triazolo[1,5-a]pyrimidine;toluene

2-ethynyl-[1,2,4]triazolo[1,5-a]pyrimidine;toluene (PubChem CID 88532759) has the molecular formula C14H12N4 and a molecular weight of 236.28 g/mol. Its IUPAC name is 2-ethynyl-[1,2,4]triazolo[1,5-a]pyrimidine;toluene.

Molecular Properties

Compound Name2-ethynyl-[1,2,4]triazolo[1,5-a]pyrimidine;toluene
PubChem CID88532759
Molecular FormulaC14H12N4
Molecular Weight236.28 g/mol
Exact Mass236.11
IUPAC Name2-ethynyl-[1,2,4]triazolo[1,5-a]pyrimidine;toluene
SMILESC#Cc1nc2ncccn2n1.Cc1ccccc1
InChIInChI=1S/C7H4N4.C7H8/c1-2-6-9-7-8-4-3-5-11(7)10-6;1-7-5-3-2-4-6-7/h1,3-5H;2-6H,1H3
InChIKeyRGAHKDSRIYCBNS-UHFFFAOYSA-N
XLogP2.10
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 52.10
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

ethane;[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 90849643
2-[2-(6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 166831895
2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 134010697
2-methylpyrimidine;toluene
CID 157227208
2-(tribromomethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 150537386
ethane;1-methylpyrrolo[2,3-b]pyridine;toluene
CID 143220810
N-(2-acetylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 44824683
pyridin-2-ylphosphane;toluene
CID 143762954
2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 52544189
4-methyl-N-[1-phenyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]benzenesulfonamide
CID 18130922
hafnium(4+);tetrakis(quinolin-8-olate);toluene
CID 139077805
2-tert-butyl-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide
CID 71993039

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-[1,2,4]triazolo[1,5-a]pyrimidine;toluene?
The IUPAC name of 2-ethynyl-[1,2,4]triazolo[1,5-a]pyrimidine;toluene (CID 88532759) is 2-ethynyl-[1,2,4]triazolo[1,5-a]pyrimidine;toluene.
What is the SMILES notation for 2-ethynyl-[1,2,4]triazolo[1,5-a]pyrimidine;toluene?
The canonical SMILES for 2-ethynyl-[1,2,4]triazolo[1,5-a]pyrimidine;toluene is C#Cc1nc2ncccn2n1.Cc1ccccc1.
What is the InChIKey of 2-ethynyl-[1,2,4]triazolo[1,5-a]pyrimidine;toluene?
The InChIKey is RGAHKDSRIYCBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N4.C7H8/c1-2-6-9-7-8-4-3-5-11(7)10-6;1-7-5-3-2-4-6-7/h1,3-5H;2-6H,1H3.
What are the key properties of 2-ethynyl-[1,2,4]triazolo[1,5-a]pyrimidine;toluene?
2-ethynyl-[1,2,4]triazolo[1,5-a]pyrimidine;toluene has a molecular weight of 236.28 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-[1,2,4]triazolo[1,5-a]pyrimidine;toluene is sourced from PubChem (CID 88532759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).