methyl (E)-3-amino-2-(5-methylbenzotriazol-1-yl)-3-phenylprop-2-enoate

C17H16N4O2 — CID 175712566

IUPACmethyl (E)-3-amino-2-(5-methylbenzotriazol-1-yl)-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C(\N)c1ccccc1)n1nnc2cc(C)ccc21
InChIInChI=1S/C17H16N4O2/c1-11-8-9-14-13(10-11)19-20-21(14)16(17(22)23-2)15(18)12-6-4-3-5-7-12/h3-10H,18H2,1-2H3/b16-15+
InChIKeyBNKJRZMBTBHHJG-FOCLMDBBSA-N
MW308.34 g/mol
LogP2.20
Rot. Bonds3

About methyl (E)-3-amino-2-(5-methylbenzotriazol-1-yl)-3-phenylprop-2-enoate

methyl (E)-3-amino-2-(5-methylbenzotriazol-1-yl)-3-phenylprop-2-enoate (PubChem CID 175712566) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is methyl (E)-3-amino-2-(5-methylbenzotriazol-1-yl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-amino-2-(5-methylbenzotriazol-1-yl)-3-phenylprop-2-enoate
PubChem CID175712566
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Namemethyl (E)-3-amino-2-(5-methylbenzotriazol-1-yl)-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C(\N)c1ccccc1)n1nnc2cc(C)ccc21
InChIInChI=1S/C17H16N4O2/c1-11-8-9-14-13(10-11)19-20-21(14)16(17(22)23-2)15(18)12-6-4-3-5-7-12/h3-10H,18H2,1-2H3/b16-15+
InChIKeyBNKJRZMBTBHHJG-FOCLMDBBSA-N
XLogP2.20
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-amino-2-(5-methylbenzotriazol-1-yl)-3-phenylprop-2-enoate?
The IUPAC name of methyl (E)-3-amino-2-(5-methylbenzotriazol-1-yl)-3-phenylprop-2-enoate (CID 175712566) is methyl (E)-3-amino-2-(5-methylbenzotriazol-1-yl)-3-phenylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-amino-2-(5-methylbenzotriazol-1-yl)-3-phenylprop-2-enoate?
The canonical SMILES for methyl (E)-3-amino-2-(5-methylbenzotriazol-1-yl)-3-phenylprop-2-enoate is COC(=O)/C(=C(\N)c1ccccc1)n1nnc2cc(C)ccc21.
What is the InChIKey of methyl (E)-3-amino-2-(5-methylbenzotriazol-1-yl)-3-phenylprop-2-enoate?
The InChIKey is BNKJRZMBTBHHJG-FOCLMDBBSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-11-8-9-14-13(10-11)19-20-21(14)16(17(22)23-2)15(18)12-6-4-3-5-7-12/h3-10H,18H2,1-2H3/b16-15+.
What are the key properties of methyl (E)-3-amino-2-(5-methylbenzotriazol-1-yl)-3-phenylprop-2-enoate?
methyl (E)-3-amino-2-(5-methylbenzotriazol-1-yl)-3-phenylprop-2-enoate has a molecular weight of 308.34 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-amino-2-(5-methylbenzotriazol-1-yl)-3-phenylprop-2-enoate is sourced from PubChem (CID 175712566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).