1-(3-azido-4,4-dimethylcyclohexen-1-yl)-1,2,4-triazole

C10H14N6 — CID 121317634

IUPAC1-(3-azido-4,4-dimethylcyclohexen-1-yl)-1,2,4-triazole
SMILESCC1(C)CCC(n2cncn2)=CC1N=[N+]=[N-]
InChIInChI=1S/C10H14N6/c1-10(2)4-3-8(5-9(10)14-15-11)16-7-12-6-13-16/h5-7,9H,3-4H2,1-2H3
InChIKeyYBUCSUDUIAFGHP-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.62
Rot. Bonds2

About 1-(3-azido-4,4-dimethylcyclohexen-1-yl)-1,2,4-triazole

1-(3-azido-4,4-dimethylcyclohexen-1-yl)-1,2,4-triazole (PubChem CID 121317634) has the molecular formula C10H14N6 and a molecular weight of 218.26 g/mol. Its IUPAC name is 1-(3-azido-4,4-dimethylcyclohexen-1-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(3-azido-4,4-dimethylcyclohexen-1-yl)-1,2,4-triazole
PubChem CID121317634
Molecular FormulaC10H14N6
Molecular Weight218.26 g/mol
Exact Mass218.13
IUPAC Name1-(3-azido-4,4-dimethylcyclohexen-1-yl)-1,2,4-triazole
SMILESCC1(C)CCC(n2cncn2)=CC1N=[N+]=[N-]
InChIInChI=1S/C10H14N6/c1-10(2)4-3-8(5-9(10)14-15-11)16-7-12-6-13-16/h5-7,9H,3-4H2,1-2H3
InChIKeyYBUCSUDUIAFGHP-UHFFFAOYSA-N
XLogP2.62
TPSA79.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.62
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-azido-4,4-dimethylcyclohexen-1-yl)-1,2,4-triazole?
The IUPAC name of 1-(3-azido-4,4-dimethylcyclohexen-1-yl)-1,2,4-triazole (CID 121317634) is 1-(3-azido-4,4-dimethylcyclohexen-1-yl)-1,2,4-triazole.
What is the SMILES notation for 1-(3-azido-4,4-dimethylcyclohexen-1-yl)-1,2,4-triazole?
The canonical SMILES for 1-(3-azido-4,4-dimethylcyclohexen-1-yl)-1,2,4-triazole is CC1(C)CCC(n2cncn2)=CC1N=[N+]=[N-].
What is the InChIKey of 1-(3-azido-4,4-dimethylcyclohexen-1-yl)-1,2,4-triazole?
The InChIKey is YBUCSUDUIAFGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6/c1-10(2)4-3-8(5-9(10)14-15-11)16-7-12-6-13-16/h5-7,9H,3-4H2,1-2H3.
What are the key properties of 1-(3-azido-4,4-dimethylcyclohexen-1-yl)-1,2,4-triazole?
1-(3-azido-4,4-dimethylcyclohexen-1-yl)-1,2,4-triazole has a molecular weight of 218.26 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azido-4,4-dimethylcyclohexen-1-yl)-1,2,4-triazole is sourced from PubChem (CID 121317634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).