2-(benzotriazol-1-yl)ethanamine;hydrochloride

C8H11ClN4 — CID 12605339

IUPAC2-(benzotriazol-1-yl)ethanamine;hydrochloride
SMILESCl.NCCn1nnc2ccccc21
InChIInChI=1S/C8H10N4.ClH/c9-5-6-12-8-4-2-1-3-7(8)10-11-12;/h1-4H,5-6,9H2;1H
InChIKeyOXHKIAMMEZKUST-UHFFFAOYSA-N
MW198.66 g/mol
LogP0.81
Rot. Bonds2

About 2-(benzotriazol-1-yl)ethanamine;hydrochloride

2-(benzotriazol-1-yl)ethanamine;hydrochloride (PubChem CID 12605339) has the molecular formula C8H11ClN4 and a molecular weight of 198.66 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)ethanamine;hydrochloride.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)ethanamine;hydrochloride
PubChem CID12605339
Molecular FormulaC8H11ClN4
Molecular Weight198.66 g/mol
Exact Mass198.07
IUPAC Name2-(benzotriazol-1-yl)ethanamine;hydrochloride
SMILESCl.NCCn1nnc2ccccc21
InChIInChI=1S/C8H10N4.ClH/c9-5-6-12-8-4-2-1-3-7(8)10-11-12;/h1-4H,5-6,9H2;1H
InChIKeyOXHKIAMMEZKUST-UHFFFAOYSA-N
XLogP0.81
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.66
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)ethanamine;hydrochloride?
The IUPAC name of 2-(benzotriazol-1-yl)ethanamine;hydrochloride (CID 12605339) is 2-(benzotriazol-1-yl)ethanamine;hydrochloride.
What is the SMILES notation for 2-(benzotriazol-1-yl)ethanamine;hydrochloride?
The canonical SMILES for 2-(benzotriazol-1-yl)ethanamine;hydrochloride is Cl.NCCn1nnc2ccccc21.
What is the InChIKey of 2-(benzotriazol-1-yl)ethanamine;hydrochloride?
The InChIKey is OXHKIAMMEZKUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4.ClH/c9-5-6-12-8-4-2-1-3-7(8)10-11-12;/h1-4H,5-6,9H2;1H.
What are the key properties of 2-(benzotriazol-1-yl)ethanamine;hydrochloride?
2-(benzotriazol-1-yl)ethanamine;hydrochloride has a molecular weight of 198.66 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)ethanamine;hydrochloride is sourced from PubChem (CID 12605339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).