(E)-3-amino-2-(5-methylbenzotriazol-1-yl)-3-phenylprop-2-enoic acid

C16H14N4O2 — CID 175128264

IUPAC(E)-3-amino-2-(5-methylbenzotriazol-1-yl)-3-phenylprop-2-enoic acid
SMILESCc1ccc2c(c1)nnn2/C(C(=O)O)=C(/N)c1ccccc1
InChIInChI=1S/C16H14N4O2/c1-10-7-8-13-12(9-10)18-19-20(13)15(16(21)22)14(17)11-5-3-2-4-6-11/h2-9H,17H2,1H3,(H,21,22)/b15-14+
InChIKeyAKQDFXLJQTZROK-CCEZHUSRSA-N
MW294.31 g/mol
LogP2.11
Rot. Bonds3

About (E)-3-amino-2-(5-methylbenzotriazol-1-yl)-3-phenylprop-2-enoic acid

(E)-3-amino-2-(5-methylbenzotriazol-1-yl)-3-phenylprop-2-enoic acid (PubChem CID 175128264) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is (E)-3-amino-2-(5-methylbenzotriazol-1-yl)-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-amino-2-(5-methylbenzotriazol-1-yl)-3-phenylprop-2-enoic acid
PubChem CID175128264
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name(E)-3-amino-2-(5-methylbenzotriazol-1-yl)-3-phenylprop-2-enoic acid
SMILESCc1ccc2c(c1)nnn2/C(C(=O)O)=C(/N)c1ccccc1
InChIInChI=1S/C16H14N4O2/c1-10-7-8-13-12(9-10)18-19-20(13)15(16(21)22)14(17)11-5-3-2-4-6-11/h2-9H,17H2,1H3,(H,21,22)/b15-14+
InChIKeyAKQDFXLJQTZROK-CCEZHUSRSA-N
XLogP2.11
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (E)-3-amino-2-(5-methylbenzotriazol-1-yl)-3-phenylprop-2-enoic acid?
The IUPAC name of (E)-3-amino-2-(5-methylbenzotriazol-1-yl)-3-phenylprop-2-enoic acid (CID 175128264) is (E)-3-amino-2-(5-methylbenzotriazol-1-yl)-3-phenylprop-2-enoic acid.
What is the SMILES notation for (E)-3-amino-2-(5-methylbenzotriazol-1-yl)-3-phenylprop-2-enoic acid?
The canonical SMILES for (E)-3-amino-2-(5-methylbenzotriazol-1-yl)-3-phenylprop-2-enoic acid is Cc1ccc2c(c1)nnn2/C(C(=O)O)=C(/N)c1ccccc1.
What is the InChIKey of (E)-3-amino-2-(5-methylbenzotriazol-1-yl)-3-phenylprop-2-enoic acid?
The InChIKey is AKQDFXLJQTZROK-CCEZHUSRSA-N. The full InChI is InChI=1S/C16H14N4O2/c1-10-7-8-13-12(9-10)18-19-20(13)15(16(21)22)14(17)11-5-3-2-4-6-11/h2-9H,17H2,1H3,(H,21,22)/b15-14+.
What are the key properties of (E)-3-amino-2-(5-methylbenzotriazol-1-yl)-3-phenylprop-2-enoic acid?
(E)-3-amino-2-(5-methylbenzotriazol-1-yl)-3-phenylprop-2-enoic acid has a molecular weight of 294.31 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-(5-methylbenzotriazol-1-yl)-3-phenylprop-2-enoic acid is sourced from PubChem (CID 175128264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).