2-cyclopentylidene-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one

C13H18N4O — CID 136521619

IUPAC2-cyclopentylidene-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one
SMILESCC(C(=O)N1CC(n2ccnn2)C1)=C1CCCC1
InChIInChI=1S/C13H18N4O/c1-10(11-4-2-3-5-11)13(18)16-8-12(9-16)17-7-6-14-15-17/h6-7,12H,2-5,8-9H2,1H3
InChIKeyUBRJBVKSWWASTB-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.55
Rot. Bonds2

About 2-cyclopentylidene-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one

2-cyclopentylidene-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one (PubChem CID 136521619) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-cyclopentylidene-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-cyclopentylidene-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one
PubChem CID136521619
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name2-cyclopentylidene-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one
SMILESCC(C(=O)N1CC(n2ccnn2)C1)=C1CCCC1
InChIInChI=1S/C13H18N4O/c1-10(11-4-2-3-5-11)13(18)16-8-12(9-16)17-7-6-14-15-17/h6-7,12H,2-5,8-9H2,1H3
InChIKeyUBRJBVKSWWASTB-UHFFFAOYSA-N
XLogP1.55
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-1-[3-(triazol-1-yl)azetidin-1-yl]butan-1-one
CID 121154833
2-methoxy-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one
CID 146088228
(3,5-ditert-butylphenyl)-[3-(triazol-1-yl)azetidin-1-yl]methanone
CID 121154730
2-(4-methoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]ethanone
CID 121154692
(5-methyl-1,2-oxazol-3-yl)-[3-(triazol-1-yl)azetidin-1-yl]methanone
CID 86265293
N-cycloheptyl-3-(triazol-1-yl)azetidine-1-carboxamide
CID 121183847
N-cyclohexyl-3-(triazol-1-yl)azetidine-1-carboxamide
CID 121154889
2-(tetrazol-1-yl)-1-[3-(triazol-1-yl)azetidin-1-yl]ethanone
CID 121154801
(2S)-2-phenyl-1-[3-(triazol-1-yl)azetidin-1-yl]butan-1-one
CID 129352862
(4-propan-2-yloxyphenyl)-[3-(triazol-1-yl)azetidin-1-yl]methanone
CID 91625210
2-pyridin-4-ylsulfanyl-1-[3-(triazol-1-yl)azetidin-1-yl]ethanone
CID 121154788
(5-chlorothiophen-2-yl)-[3-(triazol-1-yl)azetidin-1-yl]methanone
CID 91625205

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylidene-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one?
The IUPAC name of 2-cyclopentylidene-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one (CID 136521619) is 2-cyclopentylidene-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one.
What is the SMILES notation for 2-cyclopentylidene-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one?
The canonical SMILES for 2-cyclopentylidene-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one is CC(C(=O)N1CC(n2ccnn2)C1)=C1CCCC1.
What is the InChIKey of 2-cyclopentylidene-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one?
The InChIKey is UBRJBVKSWWASTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-10(11-4-2-3-5-11)13(18)16-8-12(9-16)17-7-6-14-15-17/h6-7,12H,2-5,8-9H2,1H3.
What are the key properties of 2-cyclopentylidene-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one?
2-cyclopentylidene-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one has a molecular weight of 246.31 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylidene-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 136521619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).