methyl 4-[[methyl-[(2-methyltriazol-4-yl)methyl]amino]methyl]benzoate

C14H18N4O2 — CID 167793775

IUPACmethyl 4-[[methyl-[(2-methyltriazol-4-yl)methyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)Cc2cnn(C)n2)cc1
InChIInChI=1S/C14H18N4O2/c1-17(10-13-8-15-18(2)16-13)9-11-4-6-12(7-5-11)14(19)20-3/h4-8H,9-10H2,1-3H3
InChIKeyXGLKNDXCAKHPSX-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.23
Rot. Bonds5

About methyl 4-[[methyl-[(2-methyltriazol-4-yl)methyl]amino]methyl]benzoate

methyl 4-[[methyl-[(2-methyltriazol-4-yl)methyl]amino]methyl]benzoate (PubChem CID 167793775) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl 4-[[methyl-[(2-methyltriazol-4-yl)methyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[methyl-[(2-methyltriazol-4-yl)methyl]amino]methyl]benzoate
PubChem CID167793775
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Namemethyl 4-[[methyl-[(2-methyltriazol-4-yl)methyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)Cc2cnn(C)n2)cc1
InChIInChI=1S/C14H18N4O2/c1-17(10-13-8-15-18(2)16-13)9-11-4-6-12(7-5-11)14(19)20-3/h4-8H,9-10H2,1-3H3
InChIKeyXGLKNDXCAKHPSX-UHFFFAOYSA-N
XLogP1.23
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[methyl-[(2-methyltriazol-4-yl)methyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[methyl-[(2-methyltriazol-4-yl)methyl]amino]methyl]benzoate (CID 167793775) is methyl 4-[[methyl-[(2-methyltriazol-4-yl)methyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[methyl-[(2-methyltriazol-4-yl)methyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[methyl-[(2-methyltriazol-4-yl)methyl]amino]methyl]benzoate is COC(=O)c1ccc(CN(C)Cc2cnn(C)n2)cc1.
What is the InChIKey of methyl 4-[[methyl-[(2-methyltriazol-4-yl)methyl]amino]methyl]benzoate?
The InChIKey is XGLKNDXCAKHPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-17(10-13-8-15-18(2)16-13)9-11-4-6-12(7-5-11)14(19)20-3/h4-8H,9-10H2,1-3H3.
What are the key properties of methyl 4-[[methyl-[(2-methyltriazol-4-yl)methyl]amino]methyl]benzoate?
methyl 4-[[methyl-[(2-methyltriazol-4-yl)methyl]amino]methyl]benzoate has a molecular weight of 274.32 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[methyl-[(2-methyltriazol-4-yl)methyl]amino]methyl]benzoate is sourced from PubChem (CID 167793775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).