benzotriazol-1-ylmethyl benzoate

C14H11N3O2 — CID 3733202

IUPACbenzotriazol-1-ylmethyl benzoate
SMILESO=C(OCn1nnc2ccccc21)c1ccccc1
InChIInChI=1S/C14H11N3O2/c18-14(11-6-2-1-3-7-11)19-10-17-13-9-5-4-8-12(13)15-16-17/h1-9H,10H2
InChIKeyJGMDINVNKRYAMC-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.25
Rot. Bonds3

About benzotriazol-1-ylmethyl benzoate

benzotriazol-1-ylmethyl benzoate (PubChem CID 3733202) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is benzotriazol-1-ylmethyl benzoate.

Molecular Properties

Compound Namebenzotriazol-1-ylmethyl benzoate
PubChem CID3733202
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Namebenzotriazol-1-ylmethyl benzoate
SMILESO=C(OCn1nnc2ccccc21)c1ccccc1
InChIInChI=1S/C14H11N3O2/c18-14(11-6-2-1-3-7-11)19-10-17-13-9-5-4-8-12(13)15-16-17/h1-9H,10H2
InChIKeyJGMDINVNKRYAMC-UHFFFAOYSA-N
XLogP2.25
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-ylmethyl benzoate?
The IUPAC name of benzotriazol-1-ylmethyl benzoate (CID 3733202) is benzotriazol-1-ylmethyl benzoate.
What is the SMILES notation for benzotriazol-1-ylmethyl benzoate?
The canonical SMILES for benzotriazol-1-ylmethyl benzoate is O=C(OCn1nnc2ccccc21)c1ccccc1.
What is the InChIKey of benzotriazol-1-ylmethyl benzoate?
The InChIKey is JGMDINVNKRYAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c18-14(11-6-2-1-3-7-11)19-10-17-13-9-5-4-8-12(13)15-16-17/h1-9H,10H2.
What are the key properties of benzotriazol-1-ylmethyl benzoate?
benzotriazol-1-ylmethyl benzoate has a molecular weight of 253.26 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-ylmethyl benzoate is sourced from PubChem (CID 3733202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).