methyl 1-[(2,4,6-trimethylphenyl)methyl]triazole-4-carboxylate

C14H17N3O2 — CID 849727

IUPACmethyl 1-[(2,4,6-trimethylphenyl)methyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(Cc2c(C)cc(C)cc2C)nn1
InChIInChI=1S/C14H17N3O2/c1-9-5-10(2)12(11(3)6-9)7-17-8-13(15-16-17)14(18)19-4/h5-6,8H,7H2,1-4H3
InChIKeyWJTKKZUAXAHULC-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.04
Rot. Bonds3

About methyl 1-[(2,4,6-trimethylphenyl)methyl]triazole-4-carboxylate

methyl 1-[(2,4,6-trimethylphenyl)methyl]triazole-4-carboxylate (PubChem CID 849727) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl 1-[(2,4,6-trimethylphenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2,4,6-trimethylphenyl)methyl]triazole-4-carboxylate
PubChem CID849727
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Namemethyl 1-[(2,4,6-trimethylphenyl)methyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(Cc2c(C)cc(C)cc2C)nn1
InChIInChI=1S/C14H17N3O2/c1-9-5-10(2)12(11(3)6-9)7-17-8-13(15-16-17)14(18)19-4/h5-6,8H,7H2,1-4H3
InChIKeyWJTKKZUAXAHULC-UHFFFAOYSA-N
XLogP2.04
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2,4,6-trimethylphenyl)methyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(2,4,6-trimethylphenyl)methyl]triazole-4-carboxylate (CID 849727) is methyl 1-[(2,4,6-trimethylphenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(2,4,6-trimethylphenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(2,4,6-trimethylphenyl)methyl]triazole-4-carboxylate is COC(=O)c1cn(Cc2c(C)cc(C)cc2C)nn1.
What is the InChIKey of methyl 1-[(2,4,6-trimethylphenyl)methyl]triazole-4-carboxylate?
The InChIKey is WJTKKZUAXAHULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-9-5-10(2)12(11(3)6-9)7-17-8-13(15-16-17)14(18)19-4/h5-6,8H,7H2,1-4H3.
What are the key properties of methyl 1-[(2,4,6-trimethylphenyl)methyl]triazole-4-carboxylate?
methyl 1-[(2,4,6-trimethylphenyl)methyl]triazole-4-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2,4,6-trimethylphenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 849727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).