1-[4-methoxy-2-(triazol-2-yl)phenyl]-2-methylprop-2-en-1-one

C13H13N3O2 — CID 144870345

IUPAC1-[4-methoxy-2-(triazol-2-yl)phenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(OC)cc1-n1nccn1
InChIInChI=1S/C13H13N3O2/c1-9(2)13(17)11-5-4-10(18-3)8-12(11)16-14-6-7-15-16/h4-8H,1H2,2-3H3
InChIKeyZIAKZXHZQGOHJC-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.03
Rot. Bonds4

About 1-[4-methoxy-2-(triazol-2-yl)phenyl]-2-methylprop-2-en-1-one

1-[4-methoxy-2-(triazol-2-yl)phenyl]-2-methylprop-2-en-1-one (PubChem CID 144870345) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 1-[4-methoxy-2-(triazol-2-yl)phenyl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-methoxy-2-(triazol-2-yl)phenyl]-2-methylprop-2-en-1-one
PubChem CID144870345
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name1-[4-methoxy-2-(triazol-2-yl)phenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(OC)cc1-n1nccn1
InChIInChI=1S/C13H13N3O2/c1-9(2)13(17)11-5-4-10(18-3)8-12(11)16-14-6-7-15-16/h4-8H,1H2,2-3H3
InChIKeyZIAKZXHZQGOHJC-UHFFFAOYSA-N
XLogP2.03
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-2-(triazol-2-yl)benzoyl chloride
CID 162404582
[5-methoxy-2-(triazol-2-yl)phenyl]-phenylmethanone
CID 132521712
1-[4-fluoro-2-(triazol-2-yl)phenyl]ethanone
CID 90400618
hexakis(2-acetyl-5-methoxyphenolate);tris(manganese(2+))
CID 139070317
[5-(3,6-dimethylpyrazin-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 178180967
[5-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 178180977
bis(5-methoxy-2-(4-methoxy-2-oxidobenzoyl)phenolate);tetrakis(oxygen(2-));tetrakis(pyridine);tungsten
CID 139041578
4-methoxy-2-methyl-1-prop-1-en-2-ylbenzene
CID 90442837
potassium 4-methyl-2-(triazol-2-yl)benzoate
CID 135371590
2-ethyl-4-methoxy-1-prop-1-en-2-ylbenzene
CID 70232732
[4-methoxy-2-(triazol-2-yl)phenyl]-[(3R)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone
CID 134503384
[4-methoxy-2-(triazol-2-yl)phenyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 150453523

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-2-(triazol-2-yl)phenyl]-2-methylprop-2-en-1-one?
The IUPAC name of 1-[4-methoxy-2-(triazol-2-yl)phenyl]-2-methylprop-2-en-1-one (CID 144870345) is 1-[4-methoxy-2-(triazol-2-yl)phenyl]-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-[4-methoxy-2-(triazol-2-yl)phenyl]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[4-methoxy-2-(triazol-2-yl)phenyl]-2-methylprop-2-en-1-one is C=C(C)C(=O)c1ccc(OC)cc1-n1nccn1.
What is the InChIKey of 1-[4-methoxy-2-(triazol-2-yl)phenyl]-2-methylprop-2-en-1-one?
The InChIKey is ZIAKZXHZQGOHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-9(2)13(17)11-5-4-10(18-3)8-12(11)16-14-6-7-15-16/h4-8H,1H2,2-3H3.
What are the key properties of 1-[4-methoxy-2-(triazol-2-yl)phenyl]-2-methylprop-2-en-1-one?
1-[4-methoxy-2-(triazol-2-yl)phenyl]-2-methylprop-2-en-1-one has a molecular weight of 243.27 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-2-(triazol-2-yl)phenyl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 144870345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).