4-[2-[3-(1-methyltriazol-4-yl)phenyl]ethoxy]butan-2-one

C15H19N3O2 — CID 59290487

IUPAC4-[2-[3-(1-methyltriazol-4-yl)phenyl]ethoxy]butan-2-one
SMILESCC(=O)CCOCCc1cccc(-c2cn(C)nn2)c1
InChIInChI=1S/C15H19N3O2/c1-12(19)6-8-20-9-7-13-4-3-5-14(10-13)15-11-18(2)17-16-15/h3-5,10-11H,6-9H2,1-2H3
InChIKeyJDOYRIXZNUKULD-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.02
Rot. Bonds7

About 4-[2-[3-(1-methyltriazol-4-yl)phenyl]ethoxy]butan-2-one

4-[2-[3-(1-methyltriazol-4-yl)phenyl]ethoxy]butan-2-one (PubChem CID 59290487) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 4-[2-[3-(1-methyltriazol-4-yl)phenyl]ethoxy]butan-2-one.

Molecular Properties

Compound Name4-[2-[3-(1-methyltriazol-4-yl)phenyl]ethoxy]butan-2-one
PubChem CID59290487
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name4-[2-[3-(1-methyltriazol-4-yl)phenyl]ethoxy]butan-2-one
SMILESCC(=O)CCOCCc1cccc(-c2cn(C)nn2)c1
InChIInChI=1S/C15H19N3O2/c1-12(19)6-8-20-9-7-13-4-3-5-14(10-13)15-11-18(2)17-16-15/h3-5,10-11H,6-9H2,1-2H3
InChIKeyJDOYRIXZNUKULD-UHFFFAOYSA-N
XLogP2.02
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1-methyltriazol-4-yl)aniline
CID 89194018
1-methyl-4-phenyltriazole
CID 11309663
N-[3-(1-methyltriazol-4-yl)phenyl]prop-2-enamide
CID 139018846
N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(2-methyltetrazol-5-yl)phenyl]ethoxy]propanamide
CID 59290471
(E)-3-hydroxy-N-[3-(1-methyltriazol-4-yl)phenyl]-2-nitrosobut-2-enamide
CID 166845130
2-[1-(methylsulfanylmethyl)cyclopropyl]-N-[3-(1-methyltriazol-4-yl)phenyl]acetamide
CID 136554126
3-[2-[3-(3-ethyl-1,2-dihydrotriazol-5-yl)phenyl]ethoxy]propanoic acid
CID 59290452
4-hydroxy-7-[2-[2-[2-[3-[2-[2-[2-(3-pyridin-2-ylphenyl)ethoxy]ethoxy]ethyl]phenyl]-4-pyridinyl]ethoxy]ethoxy]hept-3-en-2-one
CID 140678872
2-[[3-(1-methyltriazol-4-yl)phenoxy]methyl]anthracene-9,10-dione
CID 158489220
ethane;3-(1-methyltriazol-4-yl)pyridine
CID 159786313
4-[3-(4-butoxyphenyl)phenyl]butan-2-one
CID 167259415
4-[3-(3,5-difluorophenyl)phenyl]butan-2-one
CID 82541152

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(1-methyltriazol-4-yl)phenyl]ethoxy]butan-2-one?
The IUPAC name of 4-[2-[3-(1-methyltriazol-4-yl)phenyl]ethoxy]butan-2-one (CID 59290487) is 4-[2-[3-(1-methyltriazol-4-yl)phenyl]ethoxy]butan-2-one.
What is the SMILES notation for 4-[2-[3-(1-methyltriazol-4-yl)phenyl]ethoxy]butan-2-one?
The canonical SMILES for 4-[2-[3-(1-methyltriazol-4-yl)phenyl]ethoxy]butan-2-one is CC(=O)CCOCCc1cccc(-c2cn(C)nn2)c1.
What is the InChIKey of 4-[2-[3-(1-methyltriazol-4-yl)phenyl]ethoxy]butan-2-one?
The InChIKey is JDOYRIXZNUKULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-12(19)6-8-20-9-7-13-4-3-5-14(10-13)15-11-18(2)17-16-15/h3-5,10-11H,6-9H2,1-2H3.
What are the key properties of 4-[2-[3-(1-methyltriazol-4-yl)phenyl]ethoxy]butan-2-one?
4-[2-[3-(1-methyltriazol-4-yl)phenyl]ethoxy]butan-2-one has a molecular weight of 273.34 g/mol, XLogP of 2.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(1-methyltriazol-4-yl)phenyl]ethoxy]butan-2-one is sourced from PubChem (CID 59290487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).