benzyl 2-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylpropanoate

C15H19N3O2 — CID 166786253

IUPACbenzyl 2-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylpropanoate
SMILESCc1nnc(C(C)(C)C(=O)OCc2ccccc2)n1C
InChIInChI=1S/C15H19N3O2/c1-11-16-17-13(18(11)4)15(2,3)14(19)20-10-12-8-6-5-7-9-12/h5-9H,10H2,1-4H3
InChIKeyFMTRXIAPWPIQEA-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.14
Rot. Bonds4

About benzyl 2-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylpropanoate

benzyl 2-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylpropanoate (PubChem CID 166786253) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is benzyl 2-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 2-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylpropanoate
PubChem CID166786253
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Namebenzyl 2-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylpropanoate
SMILESCc1nnc(C(C)(C)C(=O)OCc2ccccc2)n1C
InChIInChI=1S/C15H19N3O2/c1-11-16-17-13(18(11)4)15(2,3)14(19)20-10-12-8-6-5-7-9-12/h5-9H,10H2,1-4H3
InChIKeyFMTRXIAPWPIQEA-UHFFFAOYSA-N
XLogP2.14
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-(4,5-dimethyl-1,2,4-triazol-3-yl)propanoate
CID 166954415
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 2-(4,5-dimethyl-1,3-oxazol-2-yl)-2-methylpropanoate
CID 170382634
benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161
benzyl 2-methyl-2-(1,3-thiazol-4-yl)propanoate
CID 167247787
benzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate
CID 135011617
benzyl 3-fluoro-2,2-dimethylbutanoate
CID 135382582
benzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate
CID 101128345
benzyl 2-[4-(3-amino-3-oxopropyl)phenyl]-2-methylpropanoate
CID 162747304
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 2-amino-2-phenylpropanoate
CID 54322564
benzyl 5-amino-2,2-dimethyl-5-oxopentanoate
CID 167080200

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylpropanoate?
The IUPAC name of benzyl 2-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylpropanoate (CID 166786253) is benzyl 2-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylpropanoate.
What is the SMILES notation for benzyl 2-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylpropanoate?
The canonical SMILES for benzyl 2-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylpropanoate is Cc1nnc(C(C)(C)C(=O)OCc2ccccc2)n1C.
What is the InChIKey of benzyl 2-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylpropanoate?
The InChIKey is FMTRXIAPWPIQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-11-16-17-13(18(11)4)15(2,3)14(19)20-10-12-8-6-5-7-9-12/h5-9H,10H2,1-4H3.
What are the key properties of benzyl 2-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylpropanoate?
benzyl 2-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylpropanoate has a molecular weight of 273.34 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylpropanoate is sourced from PubChem (CID 166786253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).