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

C20H23ClN4O2 — CID 134130347

IUPAC[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylpentanoate;hydrochloride
SMILESCCCC(C)C(=O)O/N=C(\Cn1cncn1)c1ccc2ccccc2c1.Cl
InChIInChI=1S/C20H22N4O2.ClH/c1-3-6-15(2)20(25)26-23-19(12-24-14-21-13-22-24)18-10-9-16-7-4-5-8-17(16)11-18;/h4-5,7-11,13-15H,3,6,12H2,1-2H3;1H/b23-19+;
InChIKeyVEPULCHCMKQCCK-IMPZXOFZSA-N
MW386.88 g/mol
LogP4.24
Rot. Bonds7

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

[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylpentanoate;hydrochloride (PubChem CID 134130347) has the molecular formula C20H23ClN4O2 and a molecular weight of 386.88 g/mol. Its IUPAC name is [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylpentanoate;hydrochloride.

Molecular Properties

Compound Name[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylpentanoate;hydrochloride
PubChem CID134130347
Molecular FormulaC20H23ClN4O2
Molecular Weight386.88 g/mol
Exact Mass386.15
IUPAC Name[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylpentanoate;hydrochloride
SMILESCCCC(C)C(=O)O/N=C(\Cn1cncn1)c1ccc2ccccc2c1.Cl
InChIInChI=1S/C20H22N4O2.ClH/c1-3-6-15(2)20(25)26-23-19(12-24-14-21-13-22-24)18-10-9-16-7-4-5-8-17(16)11-18;/h4-5,7-11,13-15H,3,6,12H2,1-2H3;1H/b23-19+;
InChIKeyVEPULCHCMKQCCK-IMPZXOFZSA-N
XLogP4.24
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 54.24
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'}

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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] 2-methylpentanoate;hydrochloride?
The IUPAC name of [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylpentanoate;hydrochloride (CID 134130347) is [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylpentanoate;hydrochloride.
What is the SMILES notation for [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylpentanoate;hydrochloride?
The canonical SMILES for [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylpentanoate;hydrochloride is CCCC(C)C(=O)O/N=C(\Cn1cncn1)c1ccc2ccccc2c1.Cl.
What is the InChIKey of [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylpentanoate;hydrochloride?
The InChIKey is VEPULCHCMKQCCK-IMPZXOFZSA-N. The full InChI is InChI=1S/C20H22N4O2.ClH/c1-3-6-15(2)20(25)26-23-19(12-24-14-21-13-22-24)18-10-9-16-7-4-5-8-17(16)11-18;/h4-5,7-11,13-15H,3,6,12H2,1-2H3;1H/b23-19+;.
What are the key properties of [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylpentanoate;hydrochloride?
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylpentanoate;hydrochloride has a molecular weight of 386.88 g/mol, XLogP of 4.24, 7 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-methylpentanoate;hydrochloride is sourced from PubChem (CID 134130347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).