4-[(3-hydroxycyclobutyl)methyl]-1H-1,2,4-triazol-5-one

C7H11N3O2 — CID 107410792

IUPAC4-[(3-hydroxycyclobutyl)methyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1CC1CC(O)C1
InChIInChI=1S/C7H11N3O2/c11-6-1-5(2-6)3-10-4-8-9-7(10)12/h4-6,11H,1-3H2,(H,9,12)
InChIKeyXUMVMIKBVMKANP-UHFFFAOYSA-N
MW169.18 g/mol
LogP-0.66
Rot. Bonds2

About 4-[(3-hydroxycyclobutyl)methyl]-1H-1,2,4-triazol-5-one

4-[(3-hydroxycyclobutyl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 107410792) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 4-[(3-hydroxycyclobutyl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(3-hydroxycyclobutyl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID107410792
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name4-[(3-hydroxycyclobutyl)methyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1CC1CC(O)C1
InChIInChI=1S/C7H11N3O2/c11-6-1-5(2-6)3-10-4-8-9-7(10)12/h4-6,11H,1-3H2,(H,9,12)
InChIKeyXUMVMIKBVMKANP-UHFFFAOYSA-N
XLogP-0.66
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 ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxycyclobutyl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(3-hydroxycyclobutyl)methyl]-1H-1,2,4-triazol-5-one (CID 107410792) is 4-[(3-hydroxycyclobutyl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(3-hydroxycyclobutyl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(3-hydroxycyclobutyl)methyl]-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1CC1CC(O)C1.
What is the InChIKey of 4-[(3-hydroxycyclobutyl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is XUMVMIKBVMKANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c11-6-1-5(2-6)3-10-4-8-9-7(10)12/h4-6,11H,1-3H2,(H,9,12).
What are the key properties of 4-[(3-hydroxycyclobutyl)methyl]-1H-1,2,4-triazol-5-one?
4-[(3-hydroxycyclobutyl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 169.18 g/mol, XLogP of -0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxycyclobutyl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).