1-(1,3-benzodioxol-5-yl)-2-(1,2,4-triazol-1-yl)ethanamine

C11H12N4O2 — CID 16788265

IUPAC1-(1,3-benzodioxol-5-yl)-2-(1,2,4-triazol-1-yl)ethanamine
SMILESNC(Cn1cncn1)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H12N4O2/c12-9(4-15-6-13-5-14-15)8-1-2-10-11(3-8)17-7-16-10/h1-3,5-6,9H,4,7,12H2
InChIKeyBSZFZTJADZMHQJ-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.71
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-2-(1,2,4-triazol-1-yl)ethanamine

1-(1,3-benzodioxol-5-yl)-2-(1,2,4-triazol-1-yl)ethanamine (PubChem CID 16788265) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(1,2,4-triazol-1-yl)ethanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(1,2,4-triazol-1-yl)ethanamine
PubChem CID16788265
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(1,2,4-triazol-1-yl)ethanamine
SMILESNC(Cn1cncn1)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H12N4O2/c12-9(4-15-6-13-5-14-15)8-1-2-10-11(3-8)17-7-16-10/h1-3,5-6,9H,4,7,12H2
InChIKeyBSZFZTJADZMHQJ-UHFFFAOYSA-N
XLogP0.71
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-1,2,4-triazole
CID 3009096
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725
1-(9H-fluoren-2-yl)-2-(1,2,4-triazol-1-yl)ethanamine
CID 43211476
1-(1,3-benzodioxol-5-yl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]ethanamine
CID 75382687
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-imidazol-1-ylethanamine
CID 16641652
1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine
CID 82048703
1-(1,3-benzodioxol-5-yl)-2-(4-cyclopropylpiperazin-1-yl)ethanamine
CID 61441471
3-amino-3-(1,3-benzodioxol-5-yl)propan-1-ol;hydrochloride
CID 43865922
(1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
CID 171236418
(1R)-1-(1,3-benzodioxol-5-yl)-2-cyclopropylethanamine;hydrochloride
CID 171216786
1-(1,3-benzodioxol-5-yl)-N'-ethyl-N'-propan-2-ylethane-1,2-diamine
CID 43265749
(2R)-N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 95205301

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(1,2,4-triazol-1-yl)ethanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(1,2,4-triazol-1-yl)ethanamine (CID 16788265) is 1-(1,3-benzodioxol-5-yl)-2-(1,2,4-triazol-1-yl)ethanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(1,2,4-triazol-1-yl)ethanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(1,2,4-triazol-1-yl)ethanamine is NC(Cn1cncn1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(1,2,4-triazol-1-yl)ethanamine?
The InChIKey is BSZFZTJADZMHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c12-9(4-15-6-13-5-14-15)8-1-2-10-11(3-8)17-7-16-10/h1-3,5-6,9H,4,7,12H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(1,2,4-triazol-1-yl)ethanamine?
1-(1,3-benzodioxol-5-yl)-2-(1,2,4-triazol-1-yl)ethanamine has a molecular weight of 232.24 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(1,2,4-triazol-1-yl)ethanamine is sourced from PubChem (CID 16788265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).