4-(3-methylazetidin-3-yl)-1H-1,2,4-triazol-5-one

C6H10N4O — CID 131081055

IUPAC4-(3-methylazetidin-3-yl)-1H-1,2,4-triazol-5-one
SMILESCC1(n2cn[nH]c2=O)CNC1
InChIInChI=1S/C6H10N4O/c1-6(2-7-3-6)10-4-8-9-5(10)11/h4,7H,2-3H2,1H3,(H,9,11)
InChIKeyQJRQHLAJVJCGLN-UHFFFAOYSA-N
MW154.17 g/mol
LogP-1.11
Rot. Bonds1

About 4-(3-methylazetidin-3-yl)-1H-1,2,4-triazol-5-one

4-(3-methylazetidin-3-yl)-1H-1,2,4-triazol-5-one (PubChem CID 131081055) has the molecular formula C6H10N4O and a molecular weight of 154.17 g/mol. Its IUPAC name is 4-(3-methylazetidin-3-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(3-methylazetidin-3-yl)-1H-1,2,4-triazol-5-one
PubChem CID131081055
Molecular FormulaC6H10N4O
Molecular Weight154.17 g/mol
Exact Mass154.09
IUPAC Name4-(3-methylazetidin-3-yl)-1H-1,2,4-triazol-5-one
SMILESCC1(n2cn[nH]c2=O)CNC1
InChIInChI=1S/C6H10N4O/c1-6(2-7-3-6)10-4-8-9-5(10)11/h4,7H,2-3H2,1H3,(H,9,11)
InChIKeyQJRQHLAJVJCGLN-UHFFFAOYSA-N
XLogP-1.11
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylazetidin-3-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(3-methylazetidin-3-yl)-1H-1,2,4-triazol-5-one (CID 131081055) is 4-(3-methylazetidin-3-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(3-methylazetidin-3-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(3-methylazetidin-3-yl)-1H-1,2,4-triazol-5-one is CC1(n2cn[nH]c2=O)CNC1.
What is the InChIKey of 4-(3-methylazetidin-3-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is QJRQHLAJVJCGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O/c1-6(2-7-3-6)10-4-8-9-5(10)11/h4,7H,2-3H2,1H3,(H,9,11).
What are the key properties of 4-(3-methylazetidin-3-yl)-1H-1,2,4-triazol-5-one?
4-(3-methylazetidin-3-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 154.17 g/mol, XLogP of -1.11, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylazetidin-3-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 131081055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).