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

C12H20N4O — CID 121208050

IUPAC4-(azetidin-3-yl)-2-(cyclobutylmethyl)-5-ethyl-1,2,4-triazol-3-one
SMILESCCc1nn(CC2CCC2)c(=O)n1C1CNC1
InChIInChI=1S/C12H20N4O/c1-2-11-14-15(8-9-4-3-5-9)12(17)16(11)10-6-13-7-10/h9-10,13H,2-8H2,1H3
InChIKeyYPQTZQADAWBCQB-UHFFFAOYSA-N
MW236.32 g/mol
LogP0.55
Rot. Bonds4

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

4-(azetidin-3-yl)-2-(cyclobutylmethyl)-5-ethyl-1,2,4-triazol-3-one (PubChem CID 121208050) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 4-(azetidin-3-yl)-2-(cyclobutylmethyl)-5-ethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(azetidin-3-yl)-2-(cyclobutylmethyl)-5-ethyl-1,2,4-triazol-3-one
PubChem CID121208050
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name4-(azetidin-3-yl)-2-(cyclobutylmethyl)-5-ethyl-1,2,4-triazol-3-one
SMILESCCc1nn(CC2CCC2)c(=O)n1C1CNC1
InChIInChI=1S/C12H20N4O/c1-2-11-14-15(8-9-4-3-5-9)12(17)16(11)10-6-13-7-10/h9-10,13H,2-8H2,1H3
InChIKeyYPQTZQADAWBCQB-UHFFFAOYSA-N
XLogP0.55
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 50.55
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-ethyl-1,2,4-triazol-3-one?
The IUPAC name of 4-(azetidin-3-yl)-2-(cyclobutylmethyl)-5-ethyl-1,2,4-triazol-3-one (CID 121208050) is 4-(azetidin-3-yl)-2-(cyclobutylmethyl)-5-ethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(azetidin-3-yl)-2-(cyclobutylmethyl)-5-ethyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(azetidin-3-yl)-2-(cyclobutylmethyl)-5-ethyl-1,2,4-triazol-3-one is CCc1nn(CC2CCC2)c(=O)n1C1CNC1.
What is the InChIKey of 4-(azetidin-3-yl)-2-(cyclobutylmethyl)-5-ethyl-1,2,4-triazol-3-one?
The InChIKey is YPQTZQADAWBCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-2-11-14-15(8-9-4-3-5-9)12(17)16(11)10-6-13-7-10/h9-10,13H,2-8H2,1H3.
What are the key properties of 4-(azetidin-3-yl)-2-(cyclobutylmethyl)-5-ethyl-1,2,4-triazol-3-one?
4-(azetidin-3-yl)-2-(cyclobutylmethyl)-5-ethyl-1,2,4-triazol-3-one has a molecular weight of 236.32 g/mol, XLogP of 0.55, 4 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-ethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 121208050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).