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

C9H12N6 — CID 121317419

IUPAC1-(3-azido-4,4-dimethylcyclopenten-1-yl)-1,2,4-triazole
SMILESCC1(C)CC(n2cncn2)=CC1N=[N+]=[N-]
InChIInChI=1S/C9H12N6/c1-9(2)4-7(3-8(9)13-14-10)15-6-11-5-12-15/h3,5-6,8H,4H2,1-2H3
InChIKeyYQBYYXCDZUMWQX-UHFFFAOYSA-N
MW204.24 g/mol
LogP2.23
Rot. Bonds2

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

1-(3-azido-4,4-dimethylcyclopenten-1-yl)-1,2,4-triazole (PubChem CID 121317419) has the molecular formula C9H12N6 and a molecular weight of 204.24 g/mol. Its IUPAC name is 1-(3-azido-4,4-dimethylcyclopenten-1-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(3-azido-4,4-dimethylcyclopenten-1-yl)-1,2,4-triazole
PubChem CID121317419
Molecular FormulaC9H12N6
Molecular Weight204.24 g/mol
Exact Mass204.11
IUPAC Name1-(3-azido-4,4-dimethylcyclopenten-1-yl)-1,2,4-triazole
SMILESCC1(C)CC(n2cncn2)=CC1N=[N+]=[N-]
InChIInChI=1S/C9H12N6/c1-9(2)4-7(3-8(9)13-14-10)15-6-11-5-12-15/h3,5-6,8H,4H2,1-2H3
InChIKeyYQBYYXCDZUMWQX-UHFFFAOYSA-N
XLogP2.23
TPSA79.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.24
LogP ≤ 52.23
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-dimethylcyclopenten-1-yl)-1,2,4-triazole?
The IUPAC name of 1-(3-azido-4,4-dimethylcyclopenten-1-yl)-1,2,4-triazole (CID 121317419) is 1-(3-azido-4,4-dimethylcyclopenten-1-yl)-1,2,4-triazole.
What is the SMILES notation for 1-(3-azido-4,4-dimethylcyclopenten-1-yl)-1,2,4-triazole?
The canonical SMILES for 1-(3-azido-4,4-dimethylcyclopenten-1-yl)-1,2,4-triazole is CC1(C)CC(n2cncn2)=CC1N=[N+]=[N-].
What is the InChIKey of 1-(3-azido-4,4-dimethylcyclopenten-1-yl)-1,2,4-triazole?
The InChIKey is YQBYYXCDZUMWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6/c1-9(2)4-7(3-8(9)13-14-10)15-6-11-5-12-15/h3,5-6,8H,4H2,1-2H3.
What are the key properties of 1-(3-azido-4,4-dimethylcyclopenten-1-yl)-1,2,4-triazole?
1-(3-azido-4,4-dimethylcyclopenten-1-yl)-1,2,4-triazole has a molecular weight of 204.24 g/mol, XLogP of 2.23, 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-dimethylcyclopenten-1-yl)-1,2,4-triazole is sourced from PubChem (CID 121317419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).