[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] (E)-3-phenylprop-2-enoate

C23H18N4O2 — CID 134130863

IUPAC[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)O/N=C(\Cn1cncn1)c1ccc2ccccc2c1
InChIInChI=1S/C23H18N4O2/c28-23(13-10-18-6-2-1-3-7-18)29-26-22(15-27-17-24-16-25-27)21-12-11-19-8-4-5-9-20(19)14-21/h1-14,16-17H,15H2/b13-10+,26-22+
InChIKeyQKKWUVQWGXAGKQ-VSSOXJSQSA-N
MW382.42 g/mol
LogP4.09
Rot. Bonds6

About [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] (E)-3-phenylprop-2-enoate

[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] (E)-3-phenylprop-2-enoate (PubChem CID 134130863) has the molecular formula C23H18N4O2 and a molecular weight of 382.42 g/mol. Its IUPAC name is [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] (E)-3-phenylprop-2-enoate
PubChem CID134130863
Molecular FormulaC23H18N4O2
Molecular Weight382.42 g/mol
Exact Mass382.14
IUPAC Name[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)O/N=C(\Cn1cncn1)c1ccc2ccccc2c1
InChIInChI=1S/C23H18N4O2/c28-23(13-10-18-6-2-1-3-7-18)29-26-22(15-27-17-24-16-25-27)21-12-11-19-8-4-5-9-20(19)14-21/h1-14,16-17H,15H2/b13-10+,26-22+
InChIKeyQKKWUVQWGXAGKQ-VSSOXJSQSA-N
XLogP4.09
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] (E)-3-phenylprop-2-enoate (CID 134130863) is [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)O/N=C(\Cn1cncn1)c1ccc2ccccc2c1.
What is the InChIKey of [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] (E)-3-phenylprop-2-enoate?
The InChIKey is QKKWUVQWGXAGKQ-VSSOXJSQSA-N. The full InChI is InChI=1S/C23H18N4O2/c28-23(13-10-18-6-2-1-3-7-18)29-26-22(15-27-17-24-16-25-27)21-12-11-19-8-4-5-9-20(19)14-21/h1-14,16-17H,15H2/b13-10+,26-22+.
What are the key properties of [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] (E)-3-phenylprop-2-enoate?
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] (E)-3-phenylprop-2-enoate has a molecular weight of 382.42 g/mol, XLogP of 4.09, 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] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 134130863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).