1-[4-methoxy-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone

C15H19N3O3 — CID 82003496

IUPAC1-[4-methoxy-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)c(OCc2ncnn2C(C)C)c1
InChIInChI=1S/C15H19N3O3/c1-10(2)18-15(16-9-17-18)8-21-14-7-12(20-4)5-6-13(14)11(3)19/h5-7,9-10H,8H2,1-4H3
InChIKeyKYADMADTMOKZEF-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.65
Rot. Bonds6

About 1-[4-methoxy-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone

1-[4-methoxy-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone (PubChem CID 82003496) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 1-[4-methoxy-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-methoxy-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone
PubChem CID82003496
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name1-[4-methoxy-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)c(OCc2ncnn2C(C)C)c1
InChIInChI=1S/C15H19N3O3/c1-10(2)18-15(16-9-17-18)8-21-14-7-12(20-4)5-6-13(14)11(3)19/h5-7,9-10H,8H2,1-4H3
InChIKeyKYADMADTMOKZEF-UHFFFAOYSA-N
XLogP2.65
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-methoxy-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanol
CID 82003529
5-[(3-bromo-4-fluorophenoxy)methyl]-1-propan-2-yl-1,2,4-triazole
CID 83233379
5-(methoxymethyl)-1-propan-2-yl-1,2,4-triazole
CID 58602880
1-[4-methoxy-2-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]ethanone
CID 66554673
1-[2,4-bis[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 11280801
1-[4-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]ethanone
CID 112640642
1-[2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-4-methoxyphenyl]ethanone
CID 82002993
1-[2-[(2-ethyl-5-methylpyrazol-3-yl)methoxy]-4-methoxyphenyl]ethanone
CID 82003080
1-[2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-4-methoxyphenyl]ethanol
CID 82001774
1-(4-methoxy-2-trimethylsilyloxyphenyl)ethanone
CID 6425501
1-[2-[(5-bromo-2-fluorophenyl)methoxy]-4-methoxyphenyl]ethanone
CID 78978251
1-(4-methoxy-2-pentan-3-yloxyphenyl)ethanone
CID 82001376

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone?
The IUPAC name of 1-[4-methoxy-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone (CID 82003496) is 1-[4-methoxy-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-methoxy-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-methoxy-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone is COc1ccc(C(C)=O)c(OCc2ncnn2C(C)C)c1.
What is the InChIKey of 1-[4-methoxy-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone?
The InChIKey is KYADMADTMOKZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-10(2)18-15(16-9-17-18)8-21-14-7-12(20-4)5-6-13(14)11(3)19/h5-7,9-10H,8H2,1-4H3.
What are the key properties of 1-[4-methoxy-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone?
1-[4-methoxy-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone has a molecular weight of 289.34 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone is sourced from PubChem (CID 82003496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).