1-[1-(3-ethynylphenyl)-5-methyltriazol-4-yl]ethanone

C13H11N3O — CID 2805010

IUPAC1-[1-(3-ethynylphenyl)-5-methyltriazol-4-yl]ethanone
SMILESC#Cc1cccc(-n2nnc(C(C)=O)c2C)c1
InChIInChI=1S/C13H11N3O/c1-4-11-6-5-7-12(8-11)16-9(2)13(10(3)17)14-15-16/h1,5-8H,2-3H3
InChIKeyWRJRTTZUMLLQSD-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.76
Rot. Bonds2

About 1-[1-(3-ethynylphenyl)-5-methyltriazol-4-yl]ethanone

1-[1-(3-ethynylphenyl)-5-methyltriazol-4-yl]ethanone (PubChem CID 2805010) has the molecular formula C13H11N3O and a molecular weight of 225.25 g/mol. Its IUPAC name is 1-[1-(3-ethynylphenyl)-5-methyltriazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3-ethynylphenyl)-5-methyltriazol-4-yl]ethanone
PubChem CID2805010
Molecular FormulaC13H11N3O
Molecular Weight225.25 g/mol
Exact Mass225.09
IUPAC Name1-[1-(3-ethynylphenyl)-5-methyltriazol-4-yl]ethanone
SMILESC#Cc1cccc(-n2nnc(C(C)=O)c2C)c1
InChIInChI=1S/C13H11N3O/c1-4-11-6-5-7-12(8-11)16-9(2)13(10(3)17)14-15-16/h1,5-8H,2-3H3
InChIKeyWRJRTTZUMLLQSD-UHFFFAOYSA-N
XLogP1.76
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.76
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

1-[5-Methyl-1-(2-methyl-4-nitrophenyl)-1H-1,2,3-triazol-4-yl]ethanone
CID 539714
2-(4-acetyl-5-methyl-1H-1,2,3-triazol-1-yl)benzonitrile
CID 2804211
1-[1-(2,6-difluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]ethan-1-one
CID 2804224
1-[1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]ethan-1-one
CID 24274791
1-[1-(2,4-difluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]ethan-1-one
CID 2805499
1-(5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)ethan-1-one
CID 15321452
3-(4-acetyl-5-methyl-1H-1,2,3-triazol-1-yl)benzonitrile
CID 2804225
1-[5-methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]ethan-1-one
CID 11790593
5-methyl-1-phenyl-1H-1,2,3-triazole-4-carbaldehyde
CID 14914692
5-methyl-1-(3-methylphenyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 15399548
1-(4-Fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide
CID 15988407
(E)-1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3-phenylprop-2-en-1-one
CID 46198086

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-ethynylphenyl)-5-methyltriazol-4-yl]ethanone?
The IUPAC name of 1-[1-(3-ethynylphenyl)-5-methyltriazol-4-yl]ethanone (CID 2805010) is 1-[1-(3-ethynylphenyl)-5-methyltriazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-(3-ethynylphenyl)-5-methyltriazol-4-yl]ethanone?
The canonical SMILES for 1-[1-(3-ethynylphenyl)-5-methyltriazol-4-yl]ethanone is C#Cc1cccc(-n2nnc(C(C)=O)c2C)c1.
What is the InChIKey of 1-[1-(3-ethynylphenyl)-5-methyltriazol-4-yl]ethanone?
The InChIKey is WRJRTTZUMLLQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O/c1-4-11-6-5-7-12(8-11)16-9(2)13(10(3)17)14-15-16/h1,5-8H,2-3H3.
What are the key properties of 1-[1-(3-ethynylphenyl)-5-methyltriazol-4-yl]ethanone?
1-[1-(3-ethynylphenyl)-5-methyltriazol-4-yl]ethanone has a molecular weight of 225.25 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-ethynylphenyl)-5-methyltriazol-4-yl]ethanone is sourced from PubChem (CID 2805010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).