[3-acetyloxy-2-[1-(4-chlorophenyl)triazol-4-yl]phenyl] acetate

C18H14ClN3O4 — CID 135034607

IUPAC[3-acetyloxy-2-[1-(4-chlorophenyl)triazol-4-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc(OC(C)=O)c1-c1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C18H14ClN3O4/c1-11(23)25-16-4-3-5-17(26-12(2)24)18(16)15-10-22(21-20-15)14-8-6-13(19)7-9-14/h3-10H,1-2H3
InChIKeyIABIVQBTSONIEV-UHFFFAOYSA-N
MW371.78 g/mol
LogP3.44
Rot. Bonds4

About [3-acetyloxy-2-[1-(4-chlorophenyl)triazol-4-yl]phenyl] acetate

[3-acetyloxy-2-[1-(4-chlorophenyl)triazol-4-yl]phenyl] acetate (PubChem CID 135034607) has the molecular formula C18H14ClN3O4 and a molecular weight of 371.78 g/mol. Its IUPAC name is [3-acetyloxy-2-[1-(4-chlorophenyl)triazol-4-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-2-[1-(4-chlorophenyl)triazol-4-yl]phenyl] acetate
PubChem CID135034607
Molecular FormulaC18H14ClN3O4
Molecular Weight371.78 g/mol
Exact Mass371.07
IUPAC Name[3-acetyloxy-2-[1-(4-chlorophenyl)triazol-4-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc(OC(C)=O)c1-c1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C18H14ClN3O4/c1-11(23)25-16-4-3-5-17(26-12(2)24)18(16)15-10-22(21-20-15)14-8-6-13(19)7-9-14/h3-10H,1-2H3
InChIKeyIABIVQBTSONIEV-UHFFFAOYSA-N
XLogP3.44
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-chlorophenyl)triazol-4-yl]propan-2-one
CID 117167684
1-(4-chlorophenyl)-4-(4-methylphenyl)triazole
CID 134686857
3-[1-(4-chlorophenyl)triazol-4-yl]-N-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53170395
methyl N-[[2-chloro-5-[1-(4-chlorophenyl)triazol-4-yl]phenyl]methyl]carbamate
CID 66789410
1-(4-chlorophenyl)-4-(2-nitrophenyl)triazole
CID 132536796
ethyl 5-[1-(4-chlorophenyl)triazol-4-yl]-3-phenyl-1,2-oxazole-4-carboxylate
CID 71627503
methyl 4-[1-(4-methoxycarbonylphenyl)triazol-4-yl]benzoate
CID 102197872
3-[1-[4-(3,4-dimethoxyphenyl)phenyl]triazol-4-yl]benzoic acid
CID 156834068
(3-acetyloxy-2-pyridin-2-ylphenyl) benzoate
CID 46187630
3-[1-(4-carboxyphenyl)triazol-4-yl]benzoic acid
CID 166434559
3-[1-(4-chlorophenyl)triazol-4-yl]-N-propyl-1,2,4-oxadiazole-5-carboxamide
CID 53170387
(2S)-1-[1-(4-acetylphenyl)triazol-4-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 40553466

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-[1-(4-chlorophenyl)triazol-4-yl]phenyl] acetate?
The IUPAC name of [3-acetyloxy-2-[1-(4-chlorophenyl)triazol-4-yl]phenyl] acetate (CID 135034607) is [3-acetyloxy-2-[1-(4-chlorophenyl)triazol-4-yl]phenyl] acetate.
What is the SMILES notation for [3-acetyloxy-2-[1-(4-chlorophenyl)triazol-4-yl]phenyl] acetate?
The canonical SMILES for [3-acetyloxy-2-[1-(4-chlorophenyl)triazol-4-yl]phenyl] acetate is CC(=O)Oc1cccc(OC(C)=O)c1-c1cn(-c2ccc(Cl)cc2)nn1.
What is the InChIKey of [3-acetyloxy-2-[1-(4-chlorophenyl)triazol-4-yl]phenyl] acetate?
The InChIKey is IABIVQBTSONIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O4/c1-11(23)25-16-4-3-5-17(26-12(2)24)18(16)15-10-22(21-20-15)14-8-6-13(19)7-9-14/h3-10H,1-2H3.
What are the key properties of [3-acetyloxy-2-[1-(4-chlorophenyl)triazol-4-yl]phenyl] acetate?
[3-acetyloxy-2-[1-(4-chlorophenyl)triazol-4-yl]phenyl] acetate has a molecular weight of 371.78 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-[1-(4-chlorophenyl)triazol-4-yl]phenyl] acetate is sourced from PubChem (CID 135034607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).