methyl 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate

C11H11N3O2 — CID 13153360

IUPACmethyl 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(-c2ccccc2)nn1C
InChIInChI=1S/C11H11N3O2/c1-14-10(11(15)16-2)12-9(13-14)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyGIDZYLNBUBPGLQ-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.27
Rot. Bonds2

About methyl 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate

methyl 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate (PubChem CID 13153360) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is methyl 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate
PubChem CID13153360
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Namemethyl 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(-c2ccccc2)nn1C
InChIInChI=1S/C11H11N3O2/c1-14-10(11(15)16-2)12-9(13-14)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyGIDZYLNBUBPGLQ-UHFFFAOYSA-N
XLogP1.27
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate (CID 13153360) is methyl 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate is COC(=O)c1nc(-c2ccccc2)nn1C.
What is the InChIKey of methyl 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate?
The InChIKey is GIDZYLNBUBPGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-14-10(11(15)16-2)12-9(13-14)8-6-4-3-5-7-8/h3-7H,1-2H3.
What are the key properties of methyl 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate?
methyl 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate has a molecular weight of 217.23 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 13153360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).