1-benzyl-4-(2-phenylethynyl)triazole

C17H13N3 — CID 71424297

IUPAC1-benzyl-4-(2-phenylethynyl)triazole
SMILESC(#Cc1cn(Cc2ccccc2)nn1)c1ccccc1
InChIInChI=1S/C17H13N3/c1-3-7-15(8-4-1)11-12-17-14-20(19-18-17)13-16-9-5-2-6-10-16/h1-10,14H,13H2
InChIKeyXVGPEGQBUUKUAK-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.73
Rot. Bonds2

About 1-benzyl-4-(2-phenylethynyl)triazole

1-benzyl-4-(2-phenylethynyl)triazole (PubChem CID 71424297) has the molecular formula C17H13N3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-benzyl-4-(2-phenylethynyl)triazole.

Molecular Properties

Compound Name1-benzyl-4-(2-phenylethynyl)triazole
PubChem CID71424297
Molecular FormulaC17H13N3
Molecular Weight259.31 g/mol
Exact Mass259.11
IUPAC Name1-benzyl-4-(2-phenylethynyl)triazole
SMILESC(#Cc1cn(Cc2ccccc2)nn1)c1ccccc1
InChIInChI=1S/C17H13N3/c1-3-7-15(8-4-1)11-12-17-14-20(19-18-17)13-16-9-5-2-6-10-16/h1-10,14H,13H2
InChIKeyXVGPEGQBUUKUAK-UHFFFAOYSA-N
XLogP2.73
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-benzyltriazol-4-yl)ethynyl-trimethylsilane
CID 102161279
(3S)-7-(1-benzyltriazol-4-yl)-2-methylhepta-4,6-diyn-3-ol
CID 53474487
1-benzyl-4-fluorotriazole
CID 102109152
(1-benzyltriazol-4-yl)methyl 3-phenylprop-2-ynoate
CID 135031356
1,4-dibenzyltriazole
CID 56663361
1-benzyl-4-(2-phenylethyl)triazole
CID 56666792
1-benzyl-4-(3-ethynylphenyl)triazole
CID 132526695
1-benzyltriazole-4-carbonyl chloride
CID 87720228
tris(1-benzyltriazol-4-yl)methoxyphosphane
CID 70803193
2-(1-benzyltriazol-4-yl)ethanamine
CID 83638080
1-benzyl-4-phenylselanyltriazole
CID 102453172
1-benzyl-4-(4-chlorophenyl)triazole
CID 24809363

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(2-phenylethynyl)triazole?
The IUPAC name of 1-benzyl-4-(2-phenylethynyl)triazole (CID 71424297) is 1-benzyl-4-(2-phenylethynyl)triazole.
What is the SMILES notation for 1-benzyl-4-(2-phenylethynyl)triazole?
The canonical SMILES for 1-benzyl-4-(2-phenylethynyl)triazole is C(#Cc1cn(Cc2ccccc2)nn1)c1ccccc1.
What is the InChIKey of 1-benzyl-4-(2-phenylethynyl)triazole?
The InChIKey is XVGPEGQBUUKUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3/c1-3-7-15(8-4-1)11-12-17-14-20(19-18-17)13-16-9-5-2-6-10-16/h1-10,14H,13H2.
What are the key properties of 1-benzyl-4-(2-phenylethynyl)triazole?
1-benzyl-4-(2-phenylethynyl)triazole has a molecular weight of 259.31 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(2-phenylethynyl)triazole is sourced from PubChem (CID 71424297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).