4-[1-(hydroxymethyl)cyclobutyl]-1H-1,2,4-triazol-5-one

C7H11N3O2 — CID 107410821

IUPAC4-[1-(hydroxymethyl)cyclobutyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1C1(CO)CCC1
InChIInChI=1S/C7H11N3O2/c11-4-7(2-1-3-7)10-5-8-9-6(10)12/h5,11H,1-4H2,(H,9,12)
InChIKeyXVZJSHBIOIITKV-UHFFFAOYSA-N
MW169.18 g/mol
LogP-0.56
Rot. Bonds2

About 4-[1-(hydroxymethyl)cyclobutyl]-1H-1,2,4-triazol-5-one

4-[1-(hydroxymethyl)cyclobutyl]-1H-1,2,4-triazol-5-one (PubChem CID 107410821) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 4-[1-(hydroxymethyl)cyclobutyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[1-(hydroxymethyl)cyclobutyl]-1H-1,2,4-triazol-5-one
PubChem CID107410821
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name4-[1-(hydroxymethyl)cyclobutyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1C1(CO)CCC1
InChIInChI=1S/C7H11N3O2/c11-4-7(2-1-3-7)10-5-8-9-6(10)12/h5,11H,1-4H2,(H,9,12)
InChIKeyXVZJSHBIOIITKV-UHFFFAOYSA-N
XLogP-0.56
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(hydroxymethyl)cyclobutyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[1-(hydroxymethyl)cyclobutyl]-1H-1,2,4-triazol-5-one (CID 107410821) is 4-[1-(hydroxymethyl)cyclobutyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[1-(hydroxymethyl)cyclobutyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[1-(hydroxymethyl)cyclobutyl]-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1C1(CO)CCC1.
What is the InChIKey of 4-[1-(hydroxymethyl)cyclobutyl]-1H-1,2,4-triazol-5-one?
The InChIKey is XVZJSHBIOIITKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c11-4-7(2-1-3-7)10-5-8-9-6(10)12/h5,11H,1-4H2,(H,9,12).
What are the key properties of 4-[1-(hydroxymethyl)cyclobutyl]-1H-1,2,4-triazol-5-one?
4-[1-(hydroxymethyl)cyclobutyl]-1H-1,2,4-triazol-5-one has a molecular weight of 169.18 g/mol, XLogP of -0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(hydroxymethyl)cyclobutyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).