1-[3-[[4-(1-aminoethyl)triazol-1-yl]methyl]-4-ethoxyphenyl]ethanone

C15H20N4O2 — CID 114419932

IUPAC1-[3-[[4-(1-aminoethyl)triazol-1-yl]methyl]-4-ethoxyphenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1Cn1cc(C(C)N)nn1
InChIInChI=1S/C15H20N4O2/c1-4-21-15-6-5-12(11(3)20)7-13(15)8-19-9-14(10(2)16)17-18-19/h5-7,9-10H,4,8,16H2,1-3H3
InChIKeyWMSRAEKGOKTKHO-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.95
Rot. Bonds6

About 1-[3-[[4-(1-aminoethyl)triazol-1-yl]methyl]-4-ethoxyphenyl]ethanone

1-[3-[[4-(1-aminoethyl)triazol-1-yl]methyl]-4-ethoxyphenyl]ethanone (PubChem CID 114419932) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-[3-[[4-(1-aminoethyl)triazol-1-yl]methyl]-4-ethoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-(1-aminoethyl)triazol-1-yl]methyl]-4-ethoxyphenyl]ethanone
PubChem CID114419932
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name1-[3-[[4-(1-aminoethyl)triazol-1-yl]methyl]-4-ethoxyphenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1Cn1cc(C(C)N)nn1
InChIInChI=1S/C15H20N4O2/c1-4-21-15-6-5-12(11(3)20)7-13(15)8-19-9-14(10(2)16)17-18-19/h5-7,9-10H,4,8,16H2,1-3H3
InChIKeyWMSRAEKGOKTKHO-UHFFFAOYSA-N
XLogP1.95
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(5-acetyl-2-ethoxyphenyl)methyl]triazole-4-carboxylic acid
CID 62060234
1-[(5-acetyl-2-ethoxyphenyl)methyl]triazole-4-carbaldehyde
CID 66216576
1-[3-[(4-aminotriazol-1-yl)methyl]-4-methoxyphenyl]ethanone
CID 79543080
1-[3-(azepan-1-ylmethyl)-4-ethoxyphenyl]ethanone
CID 60644688
1-[4-ethoxy-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethanone
CID 60724560
1-[4-ethoxy-3-[(2-ethylimidazol-1-yl)methyl]phenyl]ethanone
CID 61404928
1-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine
CID 114419456
1-[4-ethoxy-3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 60624668
1-[4-ethoxy-3-(3-hydroxybutan-2-ylsulfanylmethyl)phenyl]ethanone
CID 103705798
1-[4-ethoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanone
CID 103705371
1-[4-ethoxy-3-(3-methylbutoxymethyl)phenyl]ethanone
CID 60861705
(5-acetyl-2-ethoxyphenyl)methyl 3,4-dimethoxybenzoate
CID 2630514

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(1-aminoethyl)triazol-1-yl]methyl]-4-ethoxyphenyl]ethanone?
The IUPAC name of 1-[3-[[4-(1-aminoethyl)triazol-1-yl]methyl]-4-ethoxyphenyl]ethanone (CID 114419932) is 1-[3-[[4-(1-aminoethyl)triazol-1-yl]methyl]-4-ethoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[[4-(1-aminoethyl)triazol-1-yl]methyl]-4-ethoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[[4-(1-aminoethyl)triazol-1-yl]methyl]-4-ethoxyphenyl]ethanone is CCOc1ccc(C(C)=O)cc1Cn1cc(C(C)N)nn1.
What is the InChIKey of 1-[3-[[4-(1-aminoethyl)triazol-1-yl]methyl]-4-ethoxyphenyl]ethanone?
The InChIKey is WMSRAEKGOKTKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-4-21-15-6-5-12(11(3)20)7-13(15)8-19-9-14(10(2)16)17-18-19/h5-7,9-10H,4,8,16H2,1-3H3.
What are the key properties of 1-[3-[[4-(1-aminoethyl)triazol-1-yl]methyl]-4-ethoxyphenyl]ethanone?
1-[3-[[4-(1-aminoethyl)triazol-1-yl]methyl]-4-ethoxyphenyl]ethanone has a molecular weight of 288.35 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(1-aminoethyl)triazol-1-yl]methyl]-4-ethoxyphenyl]ethanone is sourced from PubChem (CID 114419932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).