3-(hydroxymethyl)-4-prop-2-enyl-1H-1,2,4-triazol-5-one

C6H9N3O2 — CID 142335812

IUPAC3-(hydroxymethyl)-4-prop-2-enyl-1H-1,2,4-triazol-5-one
SMILESC=CCn1c(CO)n[nH]c1=O
InChIInChI=1S/C6H9N3O2/c1-2-3-9-5(4-10)7-8-6(9)11/h2,10H,1,3-4H2,(H,8,11)
InChIKeyOXKSBQMRAGLQRY-UHFFFAOYSA-N
MW155.16 g/mol
LogP-0.75
Rot. Bonds3

About 3-(hydroxymethyl)-4-prop-2-enyl-1H-1,2,4-triazol-5-one

3-(hydroxymethyl)-4-prop-2-enyl-1H-1,2,4-triazol-5-one (PubChem CID 142335812) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is 3-(hydroxymethyl)-4-prop-2-enyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-4-prop-2-enyl-1H-1,2,4-triazol-5-one
PubChem CID142335812
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Name3-(hydroxymethyl)-4-prop-2-enyl-1H-1,2,4-triazol-5-one
SMILESC=CCn1c(CO)n[nH]c1=O
InChIInChI=1S/C6H9N3O2/c1-2-3-9-5(4-10)7-8-6(9)11/h2,10H,1,3-4H2,(H,8,11)
InChIKeyOXKSBQMRAGLQRY-UHFFFAOYSA-N
XLogP-0.75
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-4-prop-2-enyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(hydroxymethyl)-4-prop-2-enyl-1H-1,2,4-triazol-5-one (CID 142335812) is 3-(hydroxymethyl)-4-prop-2-enyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(hydroxymethyl)-4-prop-2-enyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(hydroxymethyl)-4-prop-2-enyl-1H-1,2,4-triazol-5-one is C=CCn1c(CO)n[nH]c1=O.
What is the InChIKey of 3-(hydroxymethyl)-4-prop-2-enyl-1H-1,2,4-triazol-5-one?
The InChIKey is OXKSBQMRAGLQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-2-3-9-5(4-10)7-8-6(9)11/h2,10H,1,3-4H2,(H,8,11).
What are the key properties of 3-(hydroxymethyl)-4-prop-2-enyl-1H-1,2,4-triazol-5-one?
3-(hydroxymethyl)-4-prop-2-enyl-1H-1,2,4-triazol-5-one has a molecular weight of 155.16 g/mol, XLogP of -0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-4-prop-2-enyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 142335812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).