1-benzyl-4-(3-ethynylphenyl)triazole

C17H13N3 — CID 132526695

IUPAC1-benzyl-4-(3-ethynylphenyl)triazole
SMILESC#Cc1cccc(-c2cn(Cc3ccccc3)nn2)c1
InChIInChI=1S/C17H13N3/c1-2-14-9-6-10-16(11-14)17-13-20(19-18-17)12-15-7-4-3-5-8-15/h1,3-11,13H,12H2
InChIKeyPDWKPEBNNQHVFD-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.97
Rot. Bonds3

About 1-benzyl-4-(3-ethynylphenyl)triazole

1-benzyl-4-(3-ethynylphenyl)triazole (PubChem CID 132526695) has the molecular formula C17H13N3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-benzyl-4-(3-ethynylphenyl)triazole.

Molecular Properties

Compound Name1-benzyl-4-(3-ethynylphenyl)triazole
PubChem CID132526695
Molecular FormulaC17H13N3
Molecular Weight259.31 g/mol
Exact Mass259.11
IUPAC Name1-benzyl-4-(3-ethynylphenyl)triazole
SMILESC#Cc1cccc(-c2cn(Cc3ccccc3)nn2)c1
InChIInChI=1S/C17H13N3/c1-2-14-9-6-10-16(11-14)17-13-20(19-18-17)12-15-7-4-3-5-8-15/h1,3-11,13H,12H2
InChIKeyPDWKPEBNNQHVFD-UHFFFAOYSA-N
XLogP2.97
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.97
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

1-[(3-benzylphenyl)methyl]-4-phenyltriazole
CID 11993966
1-benzyl-4-(4-chlorophenyl)triazole
CID 24809363
1-[(3-methylsulfanylphenyl)methyl]-4-phenyltriazole
CID 174984307
1-benzyl-4-(3,5-dimethoxyphenyl)triazole
CID 70640912
5-(1-benzyltriazol-4-yl)-2-fluorobenzonitrile
CID 68791172
N-methyl-3-[3-[1-[[2-[[4-[3-[3-(methylamino)prop-1-ynyl]phenyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine
CID 102197717
1-benzyl-4-(4-methoxyphenyl)triazole
CID 159416522
[3-(1-benzyltriazol-4-yl)phenyl] N-methylcarbamate
CID 66593699
5-(1-benzyltriazol-4-yl)-1H-indazole;1H-indazole
CID 159250307
N-[3-(1-benzyltriazol-4-yl)phenyl]-1-pyridin-2-ylmethanimine
CID 102195601
[4-[(4-phenyltriazol-1-yl)methyl]phenyl]borinic acid
CID 143877814
1-[3-(1-benzyltriazol-4-yl)phenyl]-3-(2-hydroxyethyl)urea
CID 75427418

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(3-ethynylphenyl)triazole?
The IUPAC name of 1-benzyl-4-(3-ethynylphenyl)triazole (CID 132526695) is 1-benzyl-4-(3-ethynylphenyl)triazole.
What is the SMILES notation for 1-benzyl-4-(3-ethynylphenyl)triazole?
The canonical SMILES for 1-benzyl-4-(3-ethynylphenyl)triazole is C#Cc1cccc(-c2cn(Cc3ccccc3)nn2)c1.
What is the InChIKey of 1-benzyl-4-(3-ethynylphenyl)triazole?
The InChIKey is PDWKPEBNNQHVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3/c1-2-14-9-6-10-16(11-14)17-13-20(19-18-17)12-15-7-4-3-5-8-15/h1,3-11,13H,12H2.
What are the key properties of 1-benzyl-4-(3-ethynylphenyl)triazole?
1-benzyl-4-(3-ethynylphenyl)triazole has a molecular weight of 259.31 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(3-ethynylphenyl)triazole is sourced from PubChem (CID 132526695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).