1-(5-bromo-3-methyltriazol-4-yl)-2-(cyclohexen-1-yl)ethanamine

C11H17BrN4 — CID 106462955

IUPAC1-(5-bromo-3-methyltriazol-4-yl)-2-(cyclohexen-1-yl)ethanamine
SMILESCn1nnc(Br)c1C(N)CC1=CCCCC1
InChIInChI=1S/C11H17BrN4/c1-16-10(11(12)14-15-16)9(13)7-8-5-3-2-4-6-8/h5,9H,2-4,6-7,13H2,1H3
InChIKeyRDAZJBYLDTVOEI-UHFFFAOYSA-N
MW285.19 g/mol
LogP2.47
Rot. Bonds3

About 1-(5-bromo-3-methyltriazol-4-yl)-2-(cyclohexen-1-yl)ethanamine

1-(5-bromo-3-methyltriazol-4-yl)-2-(cyclohexen-1-yl)ethanamine (PubChem CID 106462955) has the molecular formula C11H17BrN4 and a molecular weight of 285.19 g/mol. Its IUPAC name is 1-(5-bromo-3-methyltriazol-4-yl)-2-(cyclohexen-1-yl)ethanamine.

Molecular Properties

Compound Name1-(5-bromo-3-methyltriazol-4-yl)-2-(cyclohexen-1-yl)ethanamine
PubChem CID106462955
Molecular FormulaC11H17BrN4
Molecular Weight285.19 g/mol
Exact Mass284.06
IUPAC Name1-(5-bromo-3-methyltriazol-4-yl)-2-(cyclohexen-1-yl)ethanamine
SMILESCn1nnc(Br)c1C(N)CC1=CCCCC1
InChIInChI=1S/C11H17BrN4/c1-16-10(11(12)14-15-16)9(13)7-8-5-3-2-4-6-8/h5,9H,2-4,6-7,13H2,1H3
InChIKeyRDAZJBYLDTVOEI-UHFFFAOYSA-N
XLogP2.47
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-2-(cyclohexen-1-yl)ethanamine?
The IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-2-(cyclohexen-1-yl)ethanamine (CID 106462955) is 1-(5-bromo-3-methyltriazol-4-yl)-2-(cyclohexen-1-yl)ethanamine.
What is the SMILES notation for 1-(5-bromo-3-methyltriazol-4-yl)-2-(cyclohexen-1-yl)ethanamine?
The canonical SMILES for 1-(5-bromo-3-methyltriazol-4-yl)-2-(cyclohexen-1-yl)ethanamine is Cn1nnc(Br)c1C(N)CC1=CCCCC1.
What is the InChIKey of 1-(5-bromo-3-methyltriazol-4-yl)-2-(cyclohexen-1-yl)ethanamine?
The InChIKey is RDAZJBYLDTVOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4/c1-16-10(11(12)14-15-16)9(13)7-8-5-3-2-4-6-8/h5,9H,2-4,6-7,13H2,1H3.
What are the key properties of 1-(5-bromo-3-methyltriazol-4-yl)-2-(cyclohexen-1-yl)ethanamine?
1-(5-bromo-3-methyltriazol-4-yl)-2-(cyclohexen-1-yl)ethanamine has a molecular weight of 285.19 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methyltriazol-4-yl)-2-(cyclohexen-1-yl)ethanamine is sourced from PubChem (CID 106462955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).