methyl 2-methyl-2-[(5-phenyl-2H-triazol-4-yl)methylamino]propanoate

C14H18N4O2 — CID 63643314

IUPACmethyl 2-methyl-2-[(5-phenyl-2H-triazol-4-yl)methylamino]propanoate
SMILESCOC(=O)C(C)(C)NCc1n[nH]nc1-c1ccccc1
InChIInChI=1S/C14H18N4O2/c1-14(2,13(19)20-3)15-9-11-12(17-18-16-11)10-7-5-4-6-8-10/h4-8,15H,9H2,1-3H3,(H,16,17,18)
InChIKeyGMRMUZXJDQJUEC-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.51
Rot. Bonds5

About methyl 2-methyl-2-[(5-phenyl-2H-triazol-4-yl)methylamino]propanoate

methyl 2-methyl-2-[(5-phenyl-2H-triazol-4-yl)methylamino]propanoate (PubChem CID 63643314) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl 2-methyl-2-[(5-phenyl-2H-triazol-4-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[(5-phenyl-2H-triazol-4-yl)methylamino]propanoate
PubChem CID63643314
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Namemethyl 2-methyl-2-[(5-phenyl-2H-triazol-4-yl)methylamino]propanoate
SMILESCOC(=O)C(C)(C)NCc1n[nH]nc1-c1ccccc1
InChIInChI=1S/C14H18N4O2/c1-14(2,13(19)20-3)15-9-11-12(17-18-16-11)10-7-5-4-6-8-10/h4-8,15H,9H2,1-3H3,(H,16,17,18)
InChIKeyGMRMUZXJDQJUEC-UHFFFAOYSA-N
XLogP1.51
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[(5-phenyl-2H-triazol-4-yl)methylamino]propanoate?
The IUPAC name of methyl 2-methyl-2-[(5-phenyl-2H-triazol-4-yl)methylamino]propanoate (CID 63643314) is methyl 2-methyl-2-[(5-phenyl-2H-triazol-4-yl)methylamino]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[(5-phenyl-2H-triazol-4-yl)methylamino]propanoate?
The canonical SMILES for methyl 2-methyl-2-[(5-phenyl-2H-triazol-4-yl)methylamino]propanoate is COC(=O)C(C)(C)NCc1n[nH]nc1-c1ccccc1.
What is the InChIKey of methyl 2-methyl-2-[(5-phenyl-2H-triazol-4-yl)methylamino]propanoate?
The InChIKey is GMRMUZXJDQJUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-14(2,13(19)20-3)15-9-11-12(17-18-16-11)10-7-5-4-6-8-10/h4-8,15H,9H2,1-3H3,(H,16,17,18).
What are the key properties of methyl 2-methyl-2-[(5-phenyl-2H-triazol-4-yl)methylamino]propanoate?
methyl 2-methyl-2-[(5-phenyl-2H-triazol-4-yl)methylamino]propanoate has a molecular weight of 274.32 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[(5-phenyl-2H-triazol-4-yl)methylamino]propanoate is sourced from PubChem (CID 63643314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).