[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-phenylacetate;hydrochloride

C22H19ClN4O2 — CID 134130501

IUPAC[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-phenylacetate;hydrochloride
SMILESCl.O=C(Cc1ccccc1)O/N=C(\Cn1cncn1)c1ccc2ccccc2c1
InChIInChI=1S/C22H18N4O2.ClH/c27-22(12-17-6-2-1-3-7-17)28-25-21(14-26-16-23-15-24-26)20-11-10-18-8-4-5-9-19(18)13-20;/h1-11,13,15-16H,12,14H2;1H/b25-21+;
InChIKeyMEIZJKBIAAAFJF-JMFMGIQESA-N
MW406.87 g/mol
LogP4.04
Rot. Bonds6

About [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-phenylacetate;hydrochloride

[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-phenylacetate;hydrochloride (PubChem CID 134130501) has the molecular formula C22H19ClN4O2 and a molecular weight of 406.87 g/mol. Its IUPAC name is [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-phenylacetate;hydrochloride.

Molecular Properties

Compound Name[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-phenylacetate;hydrochloride
PubChem CID134130501
Molecular FormulaC22H19ClN4O2
Molecular Weight406.87 g/mol
Exact Mass406.12
IUPAC Name[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-phenylacetate;hydrochloride
SMILESCl.O=C(Cc1ccccc1)O/N=C(\Cn1cncn1)c1ccc2ccccc2c1
InChIInChI=1S/C22H18N4O2.ClH/c27-22(12-17-6-2-1-3-7-17)28-25-21(14-26-16-23-15-24-26)20-11-10-18-8-4-5-9-19(18)13-20;/h1-11,13,15-16H,12,14H2;1H/b25-21+;
InChIKeyMEIZJKBIAAAFJF-JMFMGIQESA-N
XLogP4.04
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-phenylacetate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-phenylacetate;hydrochloride?
The IUPAC name of [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-phenylacetate;hydrochloride (CID 134130501) is [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-phenylacetate;hydrochloride.
What is the SMILES notation for [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-phenylacetate;hydrochloride?
The canonical SMILES for [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-phenylacetate;hydrochloride is Cl.O=C(Cc1ccccc1)O/N=C(\Cn1cncn1)c1ccc2ccccc2c1.
What is the InChIKey of [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-phenylacetate;hydrochloride?
The InChIKey is MEIZJKBIAAAFJF-JMFMGIQESA-N. The full InChI is InChI=1S/C22H18N4O2.ClH/c27-22(12-17-6-2-1-3-7-17)28-25-21(14-26-16-23-15-24-26)20-11-10-18-8-4-5-9-19(18)13-20;/h1-11,13,15-16H,12,14H2;1H/b25-21+;.
What are the key properties of [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-phenylacetate;hydrochloride?
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-phenylacetate;hydrochloride has a molecular weight of 406.87 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-phenylacetate;hydrochloride is sourced from PubChem (CID 134130501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).