1-(3-hydroxytriazol-4-yl)ethanone

C4H5N3O2 — CID 10772986

IUPAC1-(3-hydroxytriazol-4-yl)ethanone
SMILESCC(=O)c1cnnn1O
InChIInChI=1S/C4H5N3O2/c1-3(8)4-2-5-6-7(4)9/h2,9H,1H3
InChIKeyDZRIAAFSBYXRSH-UHFFFAOYSA-N
MW127.10 g/mol
LogP-0.28
Rot. Bonds1

About 1-(3-hydroxytriazol-4-yl)ethanone

1-(3-hydroxytriazol-4-yl)ethanone (PubChem CID 10772986) has the molecular formula C4H5N3O2 and a molecular weight of 127.10 g/mol. Its IUPAC name is 1-(3-hydroxytriazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-hydroxytriazol-4-yl)ethanone
PubChem CID10772986
Molecular FormulaC4H5N3O2
Molecular Weight127.10 g/mol
Exact Mass127.04
IUPAC Name1-(3-hydroxytriazol-4-yl)ethanone
SMILESCC(=O)c1cnnn1O
InChIInChI=1S/C4H5N3O2/c1-3(8)4-2-5-6-7(4)9/h2,9H,1H3
InChIKeyDZRIAAFSBYXRSH-UHFFFAOYSA-N
XLogP-0.28
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.10
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxytriazol-4-yl)ethanone?
The IUPAC name of 1-(3-hydroxytriazol-4-yl)ethanone (CID 10772986) is 1-(3-hydroxytriazol-4-yl)ethanone.
What is the SMILES notation for 1-(3-hydroxytriazol-4-yl)ethanone?
The canonical SMILES for 1-(3-hydroxytriazol-4-yl)ethanone is CC(=O)c1cnnn1O.
What is the InChIKey of 1-(3-hydroxytriazol-4-yl)ethanone?
The InChIKey is DZRIAAFSBYXRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O2/c1-3(8)4-2-5-6-7(4)9/h2,9H,1H3.
What are the key properties of 1-(3-hydroxytriazol-4-yl)ethanone?
1-(3-hydroxytriazol-4-yl)ethanone has a molecular weight of 127.10 g/mol, XLogP of -0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxytriazol-4-yl)ethanone is sourced from PubChem (CID 10772986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).