(4-methylphenyl)methyl 2-(benzotriazol-1-yl)acetate

C16H15N3O2 — CID 51614030

IUPAC(4-methylphenyl)methyl 2-(benzotriazol-1-yl)acetate
SMILESCc1ccc(COC(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C16H15N3O2/c1-12-6-8-13(9-7-12)11-21-16(20)10-19-15-5-3-2-4-14(15)17-18-19/h2-9H,10-11H2,1H3
InChIKeyAOWMIFPFGMBLMN-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.48
Rot. Bonds4

About (4-methylphenyl)methyl 2-(benzotriazol-1-yl)acetate

(4-methylphenyl)methyl 2-(benzotriazol-1-yl)acetate (PubChem CID 51614030) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is (4-methylphenyl)methyl 2-(benzotriazol-1-yl)acetate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 2-(benzotriazol-1-yl)acetate
PubChem CID51614030
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name(4-methylphenyl)methyl 2-(benzotriazol-1-yl)acetate
SMILESCc1ccc(COC(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C16H15N3O2/c1-12-6-8-13(9-7-12)11-21-16(20)10-19-15-5-3-2-4-14(15)17-18-19/h2-9H,10-11H2,1H3
InChIKeyAOWMIFPFGMBLMN-UHFFFAOYSA-N
XLogP2.48
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 2-(benzotriazol-1-yl)acetate?
The IUPAC name of (4-methylphenyl)methyl 2-(benzotriazol-1-yl)acetate (CID 51614030) is (4-methylphenyl)methyl 2-(benzotriazol-1-yl)acetate.
What is the SMILES notation for (4-methylphenyl)methyl 2-(benzotriazol-1-yl)acetate?
The canonical SMILES for (4-methylphenyl)methyl 2-(benzotriazol-1-yl)acetate is Cc1ccc(COC(=O)Cn2nnc3ccccc32)cc1.
What is the InChIKey of (4-methylphenyl)methyl 2-(benzotriazol-1-yl)acetate?
The InChIKey is AOWMIFPFGMBLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-12-6-8-13(9-7-12)11-21-16(20)10-19-15-5-3-2-4-14(15)17-18-19/h2-9H,10-11H2,1H3.
What are the key properties of (4-methylphenyl)methyl 2-(benzotriazol-1-yl)acetate?
(4-methylphenyl)methyl 2-(benzotriazol-1-yl)acetate has a molecular weight of 281.32 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 2-(benzotriazol-1-yl)acetate is sourced from PubChem (CID 51614030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).