(4-acetamidophenyl) 2-(benzotriazol-1-yl)acetate

C16H14N4O3 — CID 51189087

IUPAC(4-acetamidophenyl) 2-(benzotriazol-1-yl)acetate
SMILESCC(=O)Nc1ccc(OC(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C16H14N4O3/c1-11(21)17-12-6-8-13(9-7-12)23-16(22)10-20-15-5-3-2-4-14(15)18-19-20/h2-9H,10H2,1H3,(H,17,21)
InChIKeyIUMACRXZJRRYGL-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.00
Rot. Bonds4

About (4-acetamidophenyl) 2-(benzotriazol-1-yl)acetate

(4-acetamidophenyl) 2-(benzotriazol-1-yl)acetate (PubChem CID 51189087) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is (4-acetamidophenyl) 2-(benzotriazol-1-yl)acetate.

Molecular Properties

Compound Name(4-acetamidophenyl) 2-(benzotriazol-1-yl)acetate
PubChem CID51189087
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name(4-acetamidophenyl) 2-(benzotriazol-1-yl)acetate
SMILESCC(=O)Nc1ccc(OC(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C16H14N4O3/c1-11(21)17-12-6-8-13(9-7-12)23-16(22)10-20-15-5-3-2-4-14(15)18-19-20/h2-9H,10H2,1H3,(H,17,21)
InChIKeyIUMACRXZJRRYGL-UHFFFAOYSA-N
XLogP2.00
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-(benzotriazol-1-yl)acetate
CID 55374014
methyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate
CID 645249
N-(5-acetamido-2-methoxyphenyl)-2-(benzotriazol-1-yl)acetamide
CID 17457964
[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(benzotriazol-1-yl)acetate
CID 18277794
[4-(benzotriazol-1-ylmethyl)phenyl] acetate
CID 89269393
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-ethoxyphenyl)thiourea
CID 8618020
4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoic acid
CID 855546
3-[2-(benzotriazol-1-yl)acetyl]oxypropyl 2-(benzotriazol-1-yl)acetate
CID 55567943
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-(benzotriazol-1-yl)acetate
CID 25037674
[4-[(Z)-N-[[2-(benzotriazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate
CID 5435004
bis(4-acetamidophenyl) propanedioate
CID 58435595
(4-acetamidophenyl) N-phenylcarbamate
CID 58706000

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) 2-(benzotriazol-1-yl)acetate?
The IUPAC name of (4-acetamidophenyl) 2-(benzotriazol-1-yl)acetate (CID 51189087) is (4-acetamidophenyl) 2-(benzotriazol-1-yl)acetate.
What is the SMILES notation for (4-acetamidophenyl) 2-(benzotriazol-1-yl)acetate?
The canonical SMILES for (4-acetamidophenyl) 2-(benzotriazol-1-yl)acetate is CC(=O)Nc1ccc(OC(=O)Cn2nnc3ccccc32)cc1.
What is the InChIKey of (4-acetamidophenyl) 2-(benzotriazol-1-yl)acetate?
The InChIKey is IUMACRXZJRRYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-11(21)17-12-6-8-13(9-7-12)23-16(22)10-20-15-5-3-2-4-14(15)18-19-20/h2-9H,10H2,1H3,(H,17,21).
What are the key properties of (4-acetamidophenyl) 2-(benzotriazol-1-yl)acetate?
(4-acetamidophenyl) 2-(benzotriazol-1-yl)acetate has a molecular weight of 310.31 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 2-(benzotriazol-1-yl)acetate is sourced from PubChem (CID 51189087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).