1-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]phenyl]ethanone

C13H16N4O2 — CID 62055303

IUPAC1-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCn1cc(CN)nn1
InChIInChI=1S/C13H16N4O2/c1-10(18)12-4-2-3-5-13(12)19-7-6-17-9-11(8-14)15-16-17/h2-5,9H,6-8,14H2,1H3
InChIKeyVFELKDFAIXEMEE-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.02
Rot. Bonds6

About 1-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]phenyl]ethanone

1-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]phenyl]ethanone (PubChem CID 62055303) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]phenyl]ethanone
PubChem CID62055303
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name1-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCn1cc(CN)nn1
InChIInChI=1S/C13H16N4O2/c1-10(18)12-4-2-3-5-13(12)19-7-6-17-9-11(8-14)15-16-17/h2-5,9H,6-8,14H2,1H3
InChIKeyVFELKDFAIXEMEE-UHFFFAOYSA-N
XLogP1.02
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[2-(2-fluoro-3-methylphenoxy)ethyl]triazol-4-yl]methanamine
CID 107661287
[1-[2-(2,3-dichlorophenoxy)ethyl]triazol-4-yl]methanamine
CID 55078167
2-[1-[2-(2-ethoxyphenoxy)ethyl]triazol-4-yl]ethanamine
CID 116642246
2-[2-[4-[[(4-methoxyphenyl)methyl-methylamino]methyl]triazol-1-yl]ethoxy]benzoic acid
CID 166300224
[1-[2-(1-bromonaphthalen-2-yl)oxyethyl]triazol-4-yl]methanamine
CID 62486309
1-[2-[2-(3-aminoazetidin-1-yl)ethoxy]phenyl]ethanone
CID 65250241
1-[2-(8-aminooctoxy)phenyl]ethanone
CID 142412134
4-(chloromethyl)-1-[2-(2-methylphenoxy)ethyl]triazole
CID 62401566
1-[2-(2-indol-1-ylethoxy)phenyl]ethanone
CID 62025183
[1-[2-(2-bromo-4-methoxyphenoxy)ethyl]triazol-4-yl]methanamine
CID 104708429
2-[2-(2-acetylphenoxy)ethyl]-6-methylpyridazin-3-one
CID 62923744
2-[1-[2-(2-chlorophenoxy)ethyl]triazol-4-yl]ethanol
CID 55066947

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]phenyl]ethanone?
The IUPAC name of 1-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]phenyl]ethanone (CID 62055303) is 1-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]phenyl]ethanone is CC(=O)c1ccccc1OCCn1cc(CN)nn1.
What is the InChIKey of 1-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]phenyl]ethanone?
The InChIKey is VFELKDFAIXEMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-10(18)12-4-2-3-5-13(12)19-7-6-17-9-11(8-14)15-16-17/h2-5,9H,6-8,14H2,1H3.
What are the key properties of 1-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]phenyl]ethanone?
1-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]phenyl]ethanone has a molecular weight of 260.30 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]phenyl]ethanone is sourced from PubChem (CID 62055303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).