methyl 3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzoate

C17H15N3O2 — CID 66927671

IUPACmethyl 3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(Cc2nc(-c3ccccc3)n[nH]2)c1
InChIInChI=1S/C17H15N3O2/c1-22-17(21)14-9-5-6-12(10-14)11-15-18-16(20-19-15)13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,18,19,20)
InChIKeyJEUSIFMTQPJKNX-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.85
Rot. Bonds4

About methyl 3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzoate

methyl 3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzoate (PubChem CID 66927671) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is methyl 3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzoate
PubChem CID66927671
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Namemethyl 3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(Cc2nc(-c3ccccc3)n[nH]2)c1
InChIInChI=1S/C17H15N3O2/c1-22-17(21)14-9-5-6-12(10-14)11-15-18-16(20-19-15)13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,18,19,20)
InChIKeyJEUSIFMTQPJKNX-UHFFFAOYSA-N
XLogP2.85
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzoate?
The IUPAC name of methyl 3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzoate (CID 66927671) is methyl 3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzoate.
What is the SMILES notation for methyl 3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzoate?
The canonical SMILES for methyl 3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzoate is COC(=O)c1cccc(Cc2nc(-c3ccccc3)n[nH]2)c1.
What is the InChIKey of methyl 3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzoate?
The InChIKey is JEUSIFMTQPJKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-22-17(21)14-9-5-6-12(10-14)11-15-18-16(20-19-15)13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,18,19,20).
What are the key properties of methyl 3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzoate?
methyl 3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzoate has a molecular weight of 293.33 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzoate is sourced from PubChem (CID 66927671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).