5-(hydroxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one

C5H9N3O2 — CID 58333282

IUPAC5-(hydroxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one
SMILESCn1nc(CO)n(C)c1=O
InChIInChI=1S/C5H9N3O2/c1-7-4(3-9)6-8(2)5(7)10/h9H,3H2,1-2H3
InChIKeyLGBHHOUMMRQLMM-UHFFFAOYSA-N
MW143.15 g/mol
LogP-1.39
Rot. Bonds1

About 5-(hydroxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one

5-(hydroxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one (PubChem CID 58333282) has the molecular formula C5H9N3O2 and a molecular weight of 143.15 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one
PubChem CID58333282
Molecular FormulaC5H9N3O2
Molecular Weight143.15 g/mol
Exact Mass143.07
IUPAC Name5-(hydroxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one
SMILESCn1nc(CO)n(C)c1=O
InChIInChI=1S/C5H9N3O2/c1-7-4(3-9)6-8(2)5(7)10/h9H,3H2,1-2H3
InChIKeyLGBHHOUMMRQLMM-UHFFFAOYSA-N
XLogP-1.39
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.15
LogP ≤ 5-1.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 5-(hydroxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one (CID 58333282) is 5-(hydroxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(hydroxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-(hydroxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one is Cn1nc(CO)n(C)c1=O.
What is the InChIKey of 5-(hydroxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one?
The InChIKey is LGBHHOUMMRQLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O2/c1-7-4(3-9)6-8(2)5(7)10/h9H,3H2,1-2H3.
What are the key properties of 5-(hydroxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one?
5-(hydroxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one has a molecular weight of 143.15 g/mol, XLogP of -1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 58333282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).