4-(azetidin-3-yl)-2,5-diethyl-1,2,4-triazol-3-one

C9H16N4O — CID 121208044

IUPAC4-(azetidin-3-yl)-2,5-diethyl-1,2,4-triazol-3-one
SMILESCCc1nn(CC)c(=O)n1C1CNC1
InChIInChI=1S/C9H16N4O/c1-3-8-11-12(4-2)9(14)13(8)7-5-10-6-7/h7,10H,3-6H2,1-2H3
InChIKeyYIJPVSPWWJTGOQ-UHFFFAOYSA-N
MW196.25 g/mol
LogP-0.23
Rot. Bonds3

About 4-(azetidin-3-yl)-2,5-diethyl-1,2,4-triazol-3-one

4-(azetidin-3-yl)-2,5-diethyl-1,2,4-triazol-3-one (PubChem CID 121208044) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 4-(azetidin-3-yl)-2,5-diethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(azetidin-3-yl)-2,5-diethyl-1,2,4-triazol-3-one
PubChem CID121208044
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name4-(azetidin-3-yl)-2,5-diethyl-1,2,4-triazol-3-one
SMILESCCc1nn(CC)c(=O)n1C1CNC1
InChIInChI=1S/C9H16N4O/c1-3-8-11-12(4-2)9(14)13(8)7-5-10-6-7/h7,10H,3-6H2,1-2H3
InChIKeyYIJPVSPWWJTGOQ-UHFFFAOYSA-N
XLogP-0.23
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-3-yl)-2,5-diethyl-1,2,4-triazol-3-one?
The IUPAC name of 4-(azetidin-3-yl)-2,5-diethyl-1,2,4-triazol-3-one (CID 121208044) is 4-(azetidin-3-yl)-2,5-diethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(azetidin-3-yl)-2,5-diethyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(azetidin-3-yl)-2,5-diethyl-1,2,4-triazol-3-one is CCc1nn(CC)c(=O)n1C1CNC1.
What is the InChIKey of 4-(azetidin-3-yl)-2,5-diethyl-1,2,4-triazol-3-one?
The InChIKey is YIJPVSPWWJTGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c1-3-8-11-12(4-2)9(14)13(8)7-5-10-6-7/h7,10H,3-6H2,1-2H3.
What are the key properties of 4-(azetidin-3-yl)-2,5-diethyl-1,2,4-triazol-3-one?
4-(azetidin-3-yl)-2,5-diethyl-1,2,4-triazol-3-one has a molecular weight of 196.25 g/mol, XLogP of -0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-3-yl)-2,5-diethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 121208044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).