[3-[3-[3-(aminomethyl)phenoxy]propoxy]-1,2,4-triazol-1-yl]thallium

C12H15N4O2Tl — CID 154555049

IUPAC[3-[3-[3-(aminomethyl)phenoxy]propoxy]-1,2,4-triazol-1-yl]thallium
SMILESNCc1cccc(OCCCOc2ncn([Tl])n2)c1
InChIInChI=1S/C12H15N4O2.Tl/c13-8-10-3-1-4-11(7-10)17-5-2-6-18-12-14-9-15-16-12;/h1,3-4,7,9H,2,5-6,8,13H2;/q-1;+1
InChIKeyKVMGHURJDPIOKL-UHFFFAOYSA-N
MW451.66 g/mol
LogP0.52
Rot. Bonds7

About [3-[3-[3-(aminomethyl)phenoxy]propoxy]-1,2,4-triazol-1-yl]thallium

[3-[3-[3-(aminomethyl)phenoxy]propoxy]-1,2,4-triazol-1-yl]thallium (PubChem CID 154555049) has the molecular formula C12H15N4O2Tl and a molecular weight of 451.66 g/mol. Its IUPAC name is [3-[3-[3-(aminomethyl)phenoxy]propoxy]-1,2,4-triazol-1-yl]thallium.

Molecular Properties

Compound Name[3-[3-[3-(aminomethyl)phenoxy]propoxy]-1,2,4-triazol-1-yl]thallium
PubChem CID154555049
Molecular FormulaC12H15N4O2Tl
Molecular Weight451.66 g/mol
Exact Mass452.09
IUPAC Name[3-[3-[3-(aminomethyl)phenoxy]propoxy]-1,2,4-triazol-1-yl]thallium
SMILESNCc1cccc(OCCCOc2ncn([Tl])n2)c1
InChIInChI=1S/C12H15N4O2.Tl/c13-8-10-3-1-4-11(7-10)17-5-2-6-18-12-14-9-15-16-12;/h1,3-4,7,9H,2,5-6,8,13H2;/q-1;+1
InChIKeyKVMGHURJDPIOKL-UHFFFAOYSA-N
XLogP0.52
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.66
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-ethoxypropoxy)phenyl]methanamine
CID 43253998
[3-[3-(4-fluorophenoxy)propoxy]phenyl]methanamine
CID 43254100
[3-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methanamine
CID 43254018
2-[3-(aminomethyl)phenoxy]ethanol
CID 21465373
5-[3-(aminomethyl)phenoxy]pentan-1-ol
CID 62228589
[3-[5-[3-(aminomethyl)phenyl]peroxypentoxy]phenyl]methanamine
CID 22002116
[3-(3-pyridin-4-ylpropoxy)phenyl]methanamine
CID 102814568
[3-[3-[3-(2-methoxyethoxy)propoxy]propoxy]phenyl]methanamine
CID 103401471
[3-[3-(2-propoxyethoxy)propoxy]phenyl]methanamine
CID 55231654
[3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]methanamine;hydrochloride
CID 66769156
[4-[3-(3-ethylphenoxy)propoxy]phenyl]methanamine
CID 43254285
[3-[3-(4-methylsulfanylphenoxy)propoxy]phenyl]methanamine
CID 63649819

Frequently Asked Questions

What is the IUPAC name of [3-[3-[3-(aminomethyl)phenoxy]propoxy]-1,2,4-triazol-1-yl]thallium?
The IUPAC name of [3-[3-[3-(aminomethyl)phenoxy]propoxy]-1,2,4-triazol-1-yl]thallium (CID 154555049) is [3-[3-[3-(aminomethyl)phenoxy]propoxy]-1,2,4-triazol-1-yl]thallium.
What is the SMILES notation for [3-[3-[3-(aminomethyl)phenoxy]propoxy]-1,2,4-triazol-1-yl]thallium?
The canonical SMILES for [3-[3-[3-(aminomethyl)phenoxy]propoxy]-1,2,4-triazol-1-yl]thallium is NCc1cccc(OCCCOc2ncn([Tl])n2)c1.
What is the InChIKey of [3-[3-[3-(aminomethyl)phenoxy]propoxy]-1,2,4-triazol-1-yl]thallium?
The InChIKey is KVMGHURJDPIOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N4O2.Tl/c13-8-10-3-1-4-11(7-10)17-5-2-6-18-12-14-9-15-16-12;/h1,3-4,7,9H,2,5-6,8,13H2;/q-1;+1.
What are the key properties of [3-[3-[3-(aminomethyl)phenoxy]propoxy]-1,2,4-triazol-1-yl]thallium?
[3-[3-[3-(aminomethyl)phenoxy]propoxy]-1,2,4-triazol-1-yl]thallium has a molecular weight of 451.66 g/mol, XLogP of 0.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[3-(aminomethyl)phenoxy]propoxy]-1,2,4-triazol-1-yl]thallium is sourced from PubChem (CID 154555049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).