1-(5-azido-2H-triazol-4-yl)ethanone

C4H4N6O — CID 10487038

IUPAC1-(5-azido-2H-triazol-4-yl)ethanone
SMILESCC(=O)c1n[nH]nc1N=[N+]=[N-]
InChIInChI=1S/C4H4N6O/c1-2(11)3-4(7-9-5)8-10-6-3/h1H3,(H,6,8,10)
InChIKeyGHSAUTAKACKWGO-UHFFFAOYSA-N
MW152.12 g/mol
LogP0.95
Rot. Bonds2

About 1-(5-azido-2H-triazol-4-yl)ethanone

1-(5-azido-2H-triazol-4-yl)ethanone (PubChem CID 10487038) has the molecular formula C4H4N6O and a molecular weight of 152.12 g/mol. Its IUPAC name is 1-(5-azido-2H-triazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(5-azido-2H-triazol-4-yl)ethanone
PubChem CID10487038
Molecular FormulaC4H4N6O
Molecular Weight152.12 g/mol
Exact Mass152.04
IUPAC Name1-(5-azido-2H-triazol-4-yl)ethanone
SMILESCC(=O)c1n[nH]nc1N=[N+]=[N-]
InChIInChI=1S/C4H4N6O/c1-2(11)3-4(7-9-5)8-10-6-3/h1H3,(H,6,8,10)
InChIKeyGHSAUTAKACKWGO-UHFFFAOYSA-N
XLogP0.95
TPSA107.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.12
LogP ≤ 50.95
H-Bond Donors ≤ 51
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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Related Compounds

CID 10725351
CID 10725351
CID 157487298
CID 157487298

Frequently Asked Questions

What is the IUPAC name of 1-(5-azido-2H-triazol-4-yl)ethanone?
The IUPAC name of 1-(5-azido-2H-triazol-4-yl)ethanone (CID 10487038) is 1-(5-azido-2H-triazol-4-yl)ethanone.
What is the SMILES notation for 1-(5-azido-2H-triazol-4-yl)ethanone?
The canonical SMILES for 1-(5-azido-2H-triazol-4-yl)ethanone is CC(=O)c1n[nH]nc1N=[N+]=[N-].
What is the InChIKey of 1-(5-azido-2H-triazol-4-yl)ethanone?
The InChIKey is GHSAUTAKACKWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N6O/c1-2(11)3-4(7-9-5)8-10-6-3/h1H3,(H,6,8,10).
What are the key properties of 1-(5-azido-2H-triazol-4-yl)ethanone?
1-(5-azido-2H-triazol-4-yl)ethanone has a molecular weight of 152.12 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-azido-2H-triazol-4-yl)ethanone is sourced from PubChem (CID 10487038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).