2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-4-oxaspiro[2.3]hexan-5-one

C14H12ClN3O2 — CID 139744425

IUPAC2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-4-oxaspiro[2.3]hexan-5-one
SMILESO=C1CC2(CC2(Cn2cncn2)c2ccc(Cl)cc2)O1
InChIInChI=1S/C14H12ClN3O2/c15-11-3-1-10(2-4-11)13(7-18-9-16-8-17-18)6-14(13)5-12(19)20-14/h1-4,8-9H,5-7H2
InChIKeyHAXCOJPKHZHRPV-UHFFFAOYSA-N
MW289.72 g/mol
LogP1.96
Rot. Bonds3

About 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-4-oxaspiro[2.3]hexan-5-one

2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-4-oxaspiro[2.3]hexan-5-one (PubChem CID 139744425) has the molecular formula C14H12ClN3O2 and a molecular weight of 289.72 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-4-oxaspiro[2.3]hexan-5-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-4-oxaspiro[2.3]hexan-5-one
PubChem CID139744425
Molecular FormulaC14H12ClN3O2
Molecular Weight289.72 g/mol
Exact Mass289.06
IUPAC Name2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-4-oxaspiro[2.3]hexan-5-one
SMILESO=C1CC2(CC2(Cn2cncn2)c2ccc(Cl)cc2)O1
InChIInChI=1S/C14H12ClN3O2/c15-11-3-1-10(2-4-11)13(7-18-9-16-8-17-18)6-14(13)5-12(19)20-14/h1-4,8-9H,5-7H2
InChIKeyHAXCOJPKHZHRPV-UHFFFAOYSA-N
XLogP1.96
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(4-chlorophenyl)-4,4-dimethyloxolan-2-yl]methyl]-1,2,4-triazole
CID 13235855
1-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;oxalic acid;hydrate
CID 70607194
1-[[2-(4-chlorophenyl)-4-methyloxolan-2-yl]methyl]-1,2,4-triazole
CID 13235828
[(2R,4S)-2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanethiol
CID 10380776
1-[[1-(4-chlorophenyl)-3H-2-benzofuran-1-yl]methyl]-1,2,4-triazole;hydrochloride
CID 10472909
1-[[4-(4-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole;copper;hydrochloride
CID 70536416
1-[[(4S,5S)-4-(4-chlorophenyl)-5-propan-2-yl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
CID 21148987
1-[[3-(4-chlorophenyl)-2-phenyloxiran-2-yl]methyl]-1,2,4-triazole
CID 13232416
1-[[1-(4-fluorophenyl)cyclobutyl]methyl]-1,2,4-triazole
CID 23274489
3-(4-chlorophenyl)-5-(4-fluorophenyl)-2-methyl-3-(1,2,4-triazol-1-ylmethyl)-1,2-oxazolidine
CID 14200000
1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]oxetan-2-yl]methyl]-1,2,4-triazole
CID 75201575
3-(4-chlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole
CID 16736460

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-4-oxaspiro[2.3]hexan-5-one?
The IUPAC name of 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-4-oxaspiro[2.3]hexan-5-one (CID 139744425) is 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-4-oxaspiro[2.3]hexan-5-one.
What is the SMILES notation for 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-4-oxaspiro[2.3]hexan-5-one?
The canonical SMILES for 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-4-oxaspiro[2.3]hexan-5-one is O=C1CC2(CC2(Cn2cncn2)c2ccc(Cl)cc2)O1.
What is the InChIKey of 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-4-oxaspiro[2.3]hexan-5-one?
The InChIKey is HAXCOJPKHZHRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2/c15-11-3-1-10(2-4-11)13(7-18-9-16-8-17-18)6-14(13)5-12(19)20-14/h1-4,8-9H,5-7H2.
What are the key properties of 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-4-oxaspiro[2.3]hexan-5-one?
2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-4-oxaspiro[2.3]hexan-5-one has a molecular weight of 289.72 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-4-oxaspiro[2.3]hexan-5-one is sourced from PubChem (CID 139744425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).