[1-(4-methylphenyl)triazol-4-yl]methyl benzoate

C17H15N3O2 — CID 146036246

IUPAC[1-(4-methylphenyl)triazol-4-yl]methyl benzoate
SMILESCc1ccc(-n2cc(COC(=O)c3ccccc3)nn2)cc1
InChIInChI=1S/C17H15N3O2/c1-13-7-9-16(10-8-13)20-11-15(18-19-20)12-22-17(21)14-5-3-2-4-6-14/h2-11H,12H2,1H3
InChIKeySGSTXNOGNNRWID-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.93
Rot. Bonds4

About [1-(4-methylphenyl)triazol-4-yl]methyl benzoate

[1-(4-methylphenyl)triazol-4-yl]methyl benzoate (PubChem CID 146036246) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is [1-(4-methylphenyl)triazol-4-yl]methyl benzoate.

Molecular Properties

Compound Name[1-(4-methylphenyl)triazol-4-yl]methyl benzoate
PubChem CID146036246
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name[1-(4-methylphenyl)triazol-4-yl]methyl benzoate
SMILESCc1ccc(-n2cc(COC(=O)c3ccccc3)nn2)cc1
InChIInChI=1S/C17H15N3O2/c1-13-7-9-16(10-8-13)20-11-15(18-19-20)12-22-17(21)14-5-3-2-4-6-14/h2-11H,12H2,1H3
InChIKeySGSTXNOGNNRWID-UHFFFAOYSA-N
XLogP2.93
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)triazol-4-yl]methyl benzoate?
The IUPAC name of [1-(4-methylphenyl)triazol-4-yl]methyl benzoate (CID 146036246) is [1-(4-methylphenyl)triazol-4-yl]methyl benzoate.
What is the SMILES notation for [1-(4-methylphenyl)triazol-4-yl]methyl benzoate?
The canonical SMILES for [1-(4-methylphenyl)triazol-4-yl]methyl benzoate is Cc1ccc(-n2cc(COC(=O)c3ccccc3)nn2)cc1.
What is the InChIKey of [1-(4-methylphenyl)triazol-4-yl]methyl benzoate?
The InChIKey is SGSTXNOGNNRWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-13-7-9-16(10-8-13)20-11-15(18-19-20)12-22-17(21)14-5-3-2-4-6-14/h2-11H,12H2,1H3.
What are the key properties of [1-(4-methylphenyl)triazol-4-yl]methyl benzoate?
[1-(4-methylphenyl)triazol-4-yl]methyl benzoate has a molecular weight of 293.33 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)triazol-4-yl]methyl benzoate is sourced from PubChem (CID 146036246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).