2-[4-[[4-(3-hydroxybut-1-ynyl)phenoxy]methyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone

C22H21N3O4 — CID 172991397

IUPAC2-[4-[[4-(3-hydroxybut-1-ynyl)phenoxy]methyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)Cn2cc(COc3ccc(C#CC(C)O)cc3)nn2)cc1
InChIInChI=1S/C22H21N3O4/c1-16(26)3-4-17-5-9-21(10-6-17)29-15-19-13-25(24-23-19)14-22(27)18-7-11-20(28-2)12-8-18/h5-13,16,26H,14-15H2,1-2H3
InChIKeyXQSBWMSZYXFDHF-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.48
Rot. Bonds7

About 2-[4-[[4-(3-hydroxybut-1-ynyl)phenoxy]methyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone

2-[4-[[4-(3-hydroxybut-1-ynyl)phenoxy]methyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone (PubChem CID 172991397) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-[4-[[4-(3-hydroxybut-1-ynyl)phenoxy]methyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[4-[[4-(3-hydroxybut-1-ynyl)phenoxy]methyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone
PubChem CID172991397
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name2-[4-[[4-(3-hydroxybut-1-ynyl)phenoxy]methyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)Cn2cc(COc3ccc(C#CC(C)O)cc3)nn2)cc1
InChIInChI=1S/C22H21N3O4/c1-16(26)3-4-17-5-9-21(10-6-17)29-15-19-13-25(24-23-19)14-22(27)18-7-11-20(28-2)12-8-18/h5-13,16,26H,14-15H2,1-2H3
InChIKeyXQSBWMSZYXFDHF-UHFFFAOYSA-N
XLogP2.48
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]acetamide
CID 110210992
2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 100830453
2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]-N-prop-2-enylacetamide
CID 100830958
N-[(4-fluorophenyl)methyl]-2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]acetamide
CID 100830961
7-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-4-methylchromen-2-one
CID 53240183
1-(4-chlorophenyl)-2-[4-(4-methoxyphenyl)triazol-1-yl]ethanone
CID 53321268
methyl 4-(3-hydroxybut-1-ynyl)benzoate
CID 23006394
1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one
CID 139662711
2-[4-(aminomethyl)triazol-1-yl]-1-(4-tert-butylphenyl)ethanone
CID 116599865
N-[(4-methoxyphenyl)methyl]-2-[4-(phenoxymethyl)triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 155554926
N-[[1-[2-(4-methoxyphenyl)-2-oxoethyl]triazol-4-yl]methyl]-3-phenothiazin-10-ylpropanamide
CID 70696580
1-(4-methoxyphenyl)-2-(5-trimethylsilyltetrazol-2-yl)ethanone
CID 12824904

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(3-hydroxybut-1-ynyl)phenoxy]methyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[4-[[4-(3-hydroxybut-1-ynyl)phenoxy]methyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone (CID 172991397) is 2-[4-[[4-(3-hydroxybut-1-ynyl)phenoxy]methyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[4-[[4-(3-hydroxybut-1-ynyl)phenoxy]methyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[4-[[4-(3-hydroxybut-1-ynyl)phenoxy]methyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)Cn2cc(COc3ccc(C#CC(C)O)cc3)nn2)cc1.
What is the InChIKey of 2-[4-[[4-(3-hydroxybut-1-ynyl)phenoxy]methyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone?
The InChIKey is XQSBWMSZYXFDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-16(26)3-4-17-5-9-21(10-6-17)29-15-19-13-25(24-23-19)14-22(27)18-7-11-20(28-2)12-8-18/h5-13,16,26H,14-15H2,1-2H3.
What are the key properties of 2-[4-[[4-(3-hydroxybut-1-ynyl)phenoxy]methyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone?
2-[4-[[4-(3-hydroxybut-1-ynyl)phenoxy]methyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone has a molecular weight of 391.43 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(3-hydroxybut-1-ynyl)phenoxy]methyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 172991397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).