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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Related Compounds

4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 115394210
4-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-1,2,4-triazol-5-one
CID 107410956
4-(oxolan-3-yl)-1H-1,2,4-triazole-5-thione
CID 80713989
4-[1-(3-propan-2-yloxetane-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 136565082
6-cyclopropyl-3-(oxan-4-yl)pyrimidin-4-one
CID 126857652
3-chloro-4-(oxan-4-yl)-1,2,4-triazole
CID 63384863
4-(azetidin-3-yl)-2-(oxan-4-yl)-1,2,4-triazol-3-one
CID 121208029
3-(oxan-4-yl)imidazole-4-carbaldehyde
CID 66148453
3-(oxan-4-yl)imidazole-4-carboxylic acid
CID 83679108
4-[1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 146145584
5-amino-1-(oxan-4-yl)pyridin-2-one
CID 165473798
4-[(4-aminooxan-4-yl)methyl]-1H-1,2,4-triazol-5-one
CID 164645075

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).