1-(3-azidocyclohexen-1-yl)-1,2,4-triazole

C8H10N6 — CID 121317476

IUPAC1-(3-azidocyclohexen-1-yl)-1,2,4-triazole
SMILES[N-]=[N+]=NC1C=C(n2cncn2)CCC1
InChIInChI=1S/C8H10N6/c9-13-12-7-2-1-3-8(4-7)14-6-10-5-11-14/h4-7H,1-3H2
InChIKeyBOXFFSWFEMUWDV-UHFFFAOYSA-N
MW190.21 g/mol
LogP1.98
Rot. Bonds2

About 1-(3-azidocyclohexen-1-yl)-1,2,4-triazole

1-(3-azidocyclohexen-1-yl)-1,2,4-triazole (PubChem CID 121317476) has the molecular formula C8H10N6 and a molecular weight of 190.21 g/mol. Its IUPAC name is 1-(3-azidocyclohexen-1-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(3-azidocyclohexen-1-yl)-1,2,4-triazole
PubChem CID121317476
Molecular FormulaC8H10N6
Molecular Weight190.21 g/mol
Exact Mass190.10
IUPAC Name1-(3-azidocyclohexen-1-yl)-1,2,4-triazole
SMILES[N-]=[N+]=NC1C=C(n2cncn2)CCC1
InChIInChI=1S/C8H10N6/c9-13-12-7-2-1-3-8(4-7)14-6-10-5-11-14/h4-7H,1-3H2
InChIKeyBOXFFSWFEMUWDV-UHFFFAOYSA-N
XLogP1.98
TPSA79.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.21
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-azidocyclohexen-1-yl)-1,2,4-triazole?
The IUPAC name of 1-(3-azidocyclohexen-1-yl)-1,2,4-triazole (CID 121317476) is 1-(3-azidocyclohexen-1-yl)-1,2,4-triazole.
What is the SMILES notation for 1-(3-azidocyclohexen-1-yl)-1,2,4-triazole?
The canonical SMILES for 1-(3-azidocyclohexen-1-yl)-1,2,4-triazole is [N-]=[N+]=NC1C=C(n2cncn2)CCC1.
What is the InChIKey of 1-(3-azidocyclohexen-1-yl)-1,2,4-triazole?
The InChIKey is BOXFFSWFEMUWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N6/c9-13-12-7-2-1-3-8(4-7)14-6-10-5-11-14/h4-7H,1-3H2.
What are the key properties of 1-(3-azidocyclohexen-1-yl)-1,2,4-triazole?
1-(3-azidocyclohexen-1-yl)-1,2,4-triazole has a molecular weight of 190.21 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azidocyclohexen-1-yl)-1,2,4-triazole is sourced from PubChem (CID 121317476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).