1,2,4-triazol-1-yl acetate

C4H5N3O2 — CID 69350872

IUPAC1,2,4-triazol-1-yl acetate
SMILESCC(=O)On1cncn1
InChIInChI=1S/C4H5N3O2/c1-4(8)9-7-3-5-2-6-7/h2-3H,1H3
InChIKeyHZGXTVSNRKIAJM-UHFFFAOYSA-N
MW127.10 g/mol
LogP-0.75
Rot. Bonds1

About 1,2,4-triazol-1-yl acetate

1,2,4-triazol-1-yl acetate (PubChem CID 69350872) has the molecular formula C4H5N3O2 and a molecular weight of 127.10 g/mol. Its IUPAC name is 1,2,4-triazol-1-yl acetate.

Molecular Properties

Compound Name1,2,4-triazol-1-yl acetate
PubChem CID69350872
Molecular FormulaC4H5N3O2
Molecular Weight127.10 g/mol
Exact Mass127.04
IUPAC Name1,2,4-triazol-1-yl acetate
SMILESCC(=O)On1cncn1
InChIInChI=1S/C4H5N3O2/c1-4(8)9-7-3-5-2-6-7/h2-3H,1H3
InChIKeyHZGXTVSNRKIAJM-UHFFFAOYSA-N
XLogP-0.75
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.10
LogP ≤ 5-0.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,2,4-triazol-1-yl acetate?
The IUPAC name of 1,2,4-triazol-1-yl acetate (CID 69350872) is 1,2,4-triazol-1-yl acetate.
What is the SMILES notation for 1,2,4-triazol-1-yl acetate?
The canonical SMILES for 1,2,4-triazol-1-yl acetate is CC(=O)On1cncn1.
What is the InChIKey of 1,2,4-triazol-1-yl acetate?
The InChIKey is HZGXTVSNRKIAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O2/c1-4(8)9-7-3-5-2-6-7/h2-3H,1H3.
What are the key properties of 1,2,4-triazol-1-yl acetate?
1,2,4-triazol-1-yl acetate has a molecular weight of 127.10 g/mol, XLogP of -0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-triazol-1-yl acetate is sourced from PubChem (CID 69350872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).