[benzotriazol-1-yl-(4-cyanophenyl)methyl] acetate

C16H12N4O2 — CID 3791886

IUPAC[benzotriazol-1-yl-(4-cyanophenyl)methyl] acetate
SMILESCC(=O)OC(c1ccc(C#N)cc1)n1nnc2ccccc21
InChIInChI=1S/C16H12N4O2/c1-11(21)22-16(13-8-6-12(10-17)7-9-13)20-15-5-3-2-4-14(15)18-19-20/h2-9,16H,1H3
InChIKeyNFPMCZUMLIODTI-UHFFFAOYSA-N
MW292.30 g/mol
LogP2.41
Rot. Bonds3

About [benzotriazol-1-yl-(4-cyanophenyl)methyl] acetate

[benzotriazol-1-yl-(4-cyanophenyl)methyl] acetate (PubChem CID 3791886) has the molecular formula C16H12N4O2 and a molecular weight of 292.30 g/mol. Its IUPAC name is [benzotriazol-1-yl-(4-cyanophenyl)methyl] acetate.

Molecular Properties

Compound Name[benzotriazol-1-yl-(4-cyanophenyl)methyl] acetate
PubChem CID3791886
Molecular FormulaC16H12N4O2
Molecular Weight292.30 g/mol
Exact Mass292.10
IUPAC Name[benzotriazol-1-yl-(4-cyanophenyl)methyl] acetate
SMILESCC(=O)OC(c1ccc(C#N)cc1)n1nnc2ccccc21
InChIInChI=1S/C16H12N4O2/c1-11(21)22-16(13-8-6-12(10-17)7-9-13)20-15-5-3-2-4-14(15)18-19-20/h2-9,16H,1H3
InChIKeyNFPMCZUMLIODTI-UHFFFAOYSA-N
XLogP2.41
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[benzotriazol-1-yl(phenyl)methyl]benzonitrile
CID 3409911
(2S)-2-(benzotriazol-1-yloxy)-N-(4-cyanophenyl)propanamide
CID 41096096
[benzotriazol-1-yl(phenyl)methyl] 4-methoxybenzoate
CID 3743823
2-(benzotriazol-1-yl)-N-[1-(4-cyanophenyl)ethyl]-N-ethylacetamide
CID 42953959
1-[ethoxy-(4-methylphenyl)methyl]benzotriazole
CID 3845399
2-(benzotriazol-1-yl)-3-methylbutanamide
CID 46840686
1-(4-cyanophenyl)prop-2-ynyl acetate
CID 85427514
1-(benzotriazol-1-yl)propyl benzoate
CID 3780036
3-(benzotriazol-1-yl)hexan-2-one
CID 154962693
N-[1-(benzotriazol-1-yl)-2-methylpropyl]-N-methylacetamide
CID 10444605
argon;1-hydroxybenzotriazole
CID 87516361
ethyl 2-(benzotriazol-1-yl)-2-ethoxyacetate
CID 3719273

Frequently Asked Questions

What is the IUPAC name of [benzotriazol-1-yl-(4-cyanophenyl)methyl] acetate?
The IUPAC name of [benzotriazol-1-yl-(4-cyanophenyl)methyl] acetate (CID 3791886) is [benzotriazol-1-yl-(4-cyanophenyl)methyl] acetate.
What is the SMILES notation for [benzotriazol-1-yl-(4-cyanophenyl)methyl] acetate?
The canonical SMILES for [benzotriazol-1-yl-(4-cyanophenyl)methyl] acetate is CC(=O)OC(c1ccc(C#N)cc1)n1nnc2ccccc21.
What is the InChIKey of [benzotriazol-1-yl-(4-cyanophenyl)methyl] acetate?
The InChIKey is NFPMCZUMLIODTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2/c1-11(21)22-16(13-8-6-12(10-17)7-9-13)20-15-5-3-2-4-14(15)18-19-20/h2-9,16H,1H3.
What are the key properties of [benzotriazol-1-yl-(4-cyanophenyl)methyl] acetate?
[benzotriazol-1-yl-(4-cyanophenyl)methyl] acetate has a molecular weight of 292.30 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [benzotriazol-1-yl-(4-cyanophenyl)methyl] acetate is sourced from PubChem (CID 3791886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).