2-[(Z)-1-(4-chlorophenyl)-2-(triazol-1-yl)ethenoxy]pentan-3-one

C15H16ClN3O2 — CID 70416213

IUPAC2-[(Z)-1-(4-chlorophenyl)-2-(triazol-1-yl)ethenoxy]pentan-3-one
SMILESCCC(=O)C(C)O/C(=C\n1ccnn1)c1ccc(Cl)cc1
InChIInChI=1S/C15H16ClN3O2/c1-3-14(20)11(2)21-15(10-19-9-8-17-18-19)12-4-6-13(16)7-5-12/h4-11H,3H2,1-2H3/b15-10-
InChIKeyQFNFYLJPGAIBRV-GDNBJRDFSA-N
MW305.77 g/mol
LogP3.27
Rot. Bonds6

About 2-[(Z)-1-(4-chlorophenyl)-2-(triazol-1-yl)ethenoxy]pentan-3-one

2-[(Z)-1-(4-chlorophenyl)-2-(triazol-1-yl)ethenoxy]pentan-3-one (PubChem CID 70416213) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is 2-[(Z)-1-(4-chlorophenyl)-2-(triazol-1-yl)ethenoxy]pentan-3-one.

Molecular Properties

Compound Name2-[(Z)-1-(4-chlorophenyl)-2-(triazol-1-yl)ethenoxy]pentan-3-one
PubChem CID70416213
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC Name2-[(Z)-1-(4-chlorophenyl)-2-(triazol-1-yl)ethenoxy]pentan-3-one
SMILESCCC(=O)C(C)O/C(=C\n1ccnn1)c1ccc(Cl)cc1
InChIInChI=1S/C15H16ClN3O2/c1-3-14(20)11(2)21-15(10-19-9-8-17-18-19)12-4-6-13(16)7-5-12/h4-11H,3H2,1-2H3/b15-10-
InChIKeyQFNFYLJPGAIBRV-GDNBJRDFSA-N
XLogP3.27
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(4-chlorobenzoyl)amino]-5-oxoheptanoate
CID 54433742
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(E)-N-butan-2-yl-3-(4-chlorophenyl)pent-2-enamide
CID 177444041
3-(4-chlorophenyl)-3-methoxy-2-(triazol-1-yl)butanamide
CID 90748514
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7889661
2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 55221994
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 2363261
[(1S)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] 4-chlorobenzoate
CID 40730816
[(2S)-3-oxopentan-2-yl] 4-(1,3-oxazol-5-yl)benzoate
CID 97313933
2-(3,4-difluorophenoxy)pentan-3-one
CID 64869123
1-(4-chlorophenyl)-3-cyclopropyl-2-methylpropan-1-one
CID 158974687

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-(4-chlorophenyl)-2-(triazol-1-yl)ethenoxy]pentan-3-one?
The IUPAC name of 2-[(Z)-1-(4-chlorophenyl)-2-(triazol-1-yl)ethenoxy]pentan-3-one (CID 70416213) is 2-[(Z)-1-(4-chlorophenyl)-2-(triazol-1-yl)ethenoxy]pentan-3-one.
What is the SMILES notation for 2-[(Z)-1-(4-chlorophenyl)-2-(triazol-1-yl)ethenoxy]pentan-3-one?
The canonical SMILES for 2-[(Z)-1-(4-chlorophenyl)-2-(triazol-1-yl)ethenoxy]pentan-3-one is CCC(=O)C(C)O/C(=C\n1ccnn1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(Z)-1-(4-chlorophenyl)-2-(triazol-1-yl)ethenoxy]pentan-3-one?
The InChIKey is QFNFYLJPGAIBRV-GDNBJRDFSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c1-3-14(20)11(2)21-15(10-19-9-8-17-18-19)12-4-6-13(16)7-5-12/h4-11H,3H2,1-2H3/b15-10-.
What are the key properties of 2-[(Z)-1-(4-chlorophenyl)-2-(triazol-1-yl)ethenoxy]pentan-3-one?
2-[(Z)-1-(4-chlorophenyl)-2-(triazol-1-yl)ethenoxy]pentan-3-one has a molecular weight of 305.77 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-(4-chlorophenyl)-2-(triazol-1-yl)ethenoxy]pentan-3-one is sourced from PubChem (CID 70416213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).