4-(oxan-4-yl)-1H-1,2,4-triazol-5-one

C7H11N3O2 — CID 156528223

IUPAC4-(oxan-4-yl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1C1CCOCC1
InChIInChI=1S/C7H11N3O2/c11-7-9-8-5-10(7)6-1-3-12-4-2-6/h5-6H,1-4H2,(H,9,11)
InChIKeyQYDUBEJRIMOQPD-UHFFFAOYSA-N
MW169.18 g/mol
LogP-0.08
Rot. Bonds1

About 4-(oxan-4-yl)-1H-1,2,4-triazol-5-one

4-(oxan-4-yl)-1H-1,2,4-triazol-5-one (PubChem CID 156528223) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 4-(oxan-4-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(oxan-4-yl)-1H-1,2,4-triazol-5-one
PubChem CID156528223
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name4-(oxan-4-yl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1C1CCOCC1
InChIInChI=1S/C7H11N3O2/c11-7-9-8-5-10(7)6-1-3-12-4-2-6/h5-6H,1-4H2,(H,9,11)
InChIKeyQYDUBEJRIMOQPD-UHFFFAOYSA-N
XLogP-0.08
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(oxan-4-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(oxan-4-yl)-1H-1,2,4-triazol-5-one (CID 156528223) is 4-(oxan-4-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(oxan-4-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(oxan-4-yl)-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1C1CCOCC1.
What is the InChIKey of 4-(oxan-4-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is QYDUBEJRIMOQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c11-7-9-8-5-10(7)6-1-3-12-4-2-6/h5-6H,1-4H2,(H,9,11).
What are the key properties of 4-(oxan-4-yl)-1H-1,2,4-triazol-5-one?
4-(oxan-4-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 169.18 g/mol, XLogP of -0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 156528223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).