[4-(benzotriazol-1-ylmethyl)phenyl] acetate

C15H13N3O2 — CID 89269393

IUPAC[4-(benzotriazol-1-ylmethyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(Cn2nnc3ccccc32)cc1
InChIInChI=1S/C15H13N3O2/c1-11(19)20-13-8-6-12(7-9-13)10-18-15-5-3-2-4-14(15)16-17-18/h2-9H,10H2,1H3
InChIKeyAJNKFCCPTHBYOM-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.40
Rot. Bonds3

About [4-(benzotriazol-1-ylmethyl)phenyl] acetate

[4-(benzotriazol-1-ylmethyl)phenyl] acetate (PubChem CID 89269393) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is [4-(benzotriazol-1-ylmethyl)phenyl] acetate.

Molecular Properties

Compound Name[4-(benzotriazol-1-ylmethyl)phenyl] acetate
PubChem CID89269393
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name[4-(benzotriazol-1-ylmethyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(Cn2nnc3ccccc32)cc1
InChIInChI=1S/C15H13N3O2/c1-11(19)20-13-8-6-12(7-9-13)10-18-15-5-3-2-4-14(15)16-17-18/h2-9H,10H2,1H3
InChIKeyAJNKFCCPTHBYOM-UHFFFAOYSA-N
XLogP2.40
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methyl]benzotriazole
CID 894883
[4-[(Z)-N-[[2-(benzotriazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate
CID 5435004
4-(benzotriazol-1-ylmethyl)-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 9088736
(4-acetamidophenyl) 2-(benzotriazol-1-yl)acetate
CID 51189087
4-(benzotriazol-1-ylmethyl)-N-[2-(4-methoxyphenoxy)ethyl]-N-methylbenzamide
CID 17406064
4-(benzotriazol-1-ylmethyl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide
CID 9090759
4-(benzotriazol-1-ylmethyl)-N-(2-methylphenyl)benzamide
CID 8872279
4-(benzotriazol-1-ylmethyl)-N-[(3-methoxyphenyl)methyl]benzamide
CID 9088195
4-(benzotriazol-1-yl)butyl acetate
CID 3611762
methyl (2R)-2-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-hydroxypropanoate
CID 9085092
1-[(4-chloro-3-methoxyphenyl)methyl]benzotriazole
CID 90392764
4-(benzotriazol-1-ylmethyl)-2-methoxyphenol
CID 6498136

Frequently Asked Questions

What is the IUPAC name of [4-(benzotriazol-1-ylmethyl)phenyl] acetate?
The IUPAC name of [4-(benzotriazol-1-ylmethyl)phenyl] acetate (CID 89269393) is [4-(benzotriazol-1-ylmethyl)phenyl] acetate.
What is the SMILES notation for [4-(benzotriazol-1-ylmethyl)phenyl] acetate?
The canonical SMILES for [4-(benzotriazol-1-ylmethyl)phenyl] acetate is CC(=O)Oc1ccc(Cn2nnc3ccccc32)cc1.
What is the InChIKey of [4-(benzotriazol-1-ylmethyl)phenyl] acetate?
The InChIKey is AJNKFCCPTHBYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-11(19)20-13-8-6-12(7-9-13)10-18-15-5-3-2-4-14(15)16-17-18/h2-9H,10H2,1H3.
What are the key properties of [4-(benzotriazol-1-ylmethyl)phenyl] acetate?
[4-(benzotriazol-1-ylmethyl)phenyl] acetate has a molecular weight of 267.29 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzotriazol-1-ylmethyl)phenyl] acetate is sourced from PubChem (CID 89269393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).