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

C11H18N4O — CID 121208036

IUPAC4-(azetidin-3-yl)-2-(cyclobutylmethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(CC2CCC2)c(=O)n1C1CNC1
InChIInChI=1S/C11H18N4O/c1-8-13-14(7-9-3-2-4-9)11(16)15(8)10-5-12-6-10/h9-10,12H,2-7H2,1H3
InChIKeyKKPGTBDMFPUWIW-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.30
Rot. Bonds3

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

4-(azetidin-3-yl)-2-(cyclobutylmethyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 121208036) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is 4-(azetidin-3-yl)-2-(cyclobutylmethyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(azetidin-3-yl)-2-(cyclobutylmethyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID121208036
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC Name4-(azetidin-3-yl)-2-(cyclobutylmethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(CC2CCC2)c(=O)n1C1CNC1
InChIInChI=1S/C11H18N4O/c1-8-13-14(7-9-3-2-4-9)11(16)15(8)10-5-12-6-10/h9-10,12H,2-7H2,1H3
InChIKeyKKPGTBDMFPUWIW-UHFFFAOYSA-N
XLogP0.30
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.30
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-(cyclobutylmethyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-(azetidin-3-yl)-2-(cyclobutylmethyl)-5-methyl-1,2,4-triazol-3-one (CID 121208036) is 4-(azetidin-3-yl)-2-(cyclobutylmethyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(azetidin-3-yl)-2-(cyclobutylmethyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(azetidin-3-yl)-2-(cyclobutylmethyl)-5-methyl-1,2,4-triazol-3-one is Cc1nn(CC2CCC2)c(=O)n1C1CNC1.
What is the InChIKey of 4-(azetidin-3-yl)-2-(cyclobutylmethyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is KKPGTBDMFPUWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O/c1-8-13-14(7-9-3-2-4-9)11(16)15(8)10-5-12-6-10/h9-10,12H,2-7H2,1H3.
What are the key properties of 4-(azetidin-3-yl)-2-(cyclobutylmethyl)-5-methyl-1,2,4-triazol-3-one?
4-(azetidin-3-yl)-2-(cyclobutylmethyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 222.29 g/mol, XLogP of 0.30, 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-(cyclobutylmethyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 121208036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).