methyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate

C17H15N3O2 — CID 43839948

IUPACmethyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate
SMILESCOC(=O)Cn1nc(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C17H15N3O2/c1-22-15(21)12-20-17(14-10-6-3-7-11-14)18-16(19-20)13-8-4-2-5-9-13/h2-11H,12H2,1H3
InChIKeySJOXDFASIUDCGE-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.79
Rot. Bonds4

About methyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate

methyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate (PubChem CID 43839948) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is methyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate
PubChem CID43839948
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Namemethyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate
SMILESCOC(=O)Cn1nc(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C17H15N3O2/c1-22-15(21)12-20-17(14-10-6-3-7-11-14)18-16(19-20)13-8-4-2-5-9-13/h2-11H,12H2,1H3
InChIKeySJOXDFASIUDCGE-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate?
The IUPAC name of methyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate (CID 43839948) is methyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for methyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for methyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate is COC(=O)Cn1nc(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of methyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate?
The InChIKey is SJOXDFASIUDCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-22-15(21)12-20-17(14-10-6-3-7-11-14)18-16(19-20)13-8-4-2-5-9-13/h2-11H,12H2,1H3.
What are the key properties of methyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate?
methyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate has a molecular weight of 293.33 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 43839948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).