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

C8H14N4O — CID 121208021

IUPAC4-(azetidin-3-yl)-2-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1ncn(C2CNC2)c1=O
InChIInChI=1S/C8H14N4O/c1-6(2)12-8(13)11(5-10-12)7-3-9-4-7/h5-7,9H,3-4H2,1-2H3
InChIKeyXOPIPGCQPUOHKD-UHFFFAOYSA-N
MW182.23 g/mol
LogP-0.23
Rot. Bonds2

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

4-(azetidin-3-yl)-2-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 121208021) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is 4-(azetidin-3-yl)-2-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(azetidin-3-yl)-2-propan-2-yl-1,2,4-triazol-3-one
PubChem CID121208021
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name4-(azetidin-3-yl)-2-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1ncn(C2CNC2)c1=O
InChIInChI=1S/C8H14N4O/c1-6(2)12-8(13)11(5-10-12)7-3-9-4-7/h5-7,9H,3-4H2,1-2H3
InChIKeyXOPIPGCQPUOHKD-UHFFFAOYSA-N
XLogP-0.23
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
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-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 4-(azetidin-3-yl)-2-propan-2-yl-1,2,4-triazol-3-one (CID 121208021) is 4-(azetidin-3-yl)-2-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(azetidin-3-yl)-2-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(azetidin-3-yl)-2-propan-2-yl-1,2,4-triazol-3-one is CC(C)n1ncn(C2CNC2)c1=O.
What is the InChIKey of 4-(azetidin-3-yl)-2-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is XOPIPGCQPUOHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O/c1-6(2)12-8(13)11(5-10-12)7-3-9-4-7/h5-7,9H,3-4H2,1-2H3.
What are the key properties of 4-(azetidin-3-yl)-2-propan-2-yl-1,2,4-triazol-3-one?
4-(azetidin-3-yl)-2-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 182.23 g/mol, XLogP of -0.23, 2 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-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 121208021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).