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

C18H19ClN4O2 — CID 134131248

IUPAC[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylpropanoate;hydrochloride
SMILESCC(C)C(=O)O/N=C(\Cn1cncn1)c1ccc2ccccc2c1.Cl
InChIInChI=1S/C18H18N4O2.ClH/c1-13(2)18(23)24-21-17(10-22-12-19-11-20-22)16-8-7-14-5-3-4-6-15(14)9-16;/h3-9,11-13H,10H2,1-2H3;1H/b21-17+;
InChIKeyBFQBEUYVXYJOJJ-DIRYEVLESA-N
MW358.83 g/mol
LogP3.46
Rot. Bonds5

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

[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylpropanoate;hydrochloride (PubChem CID 134131248) has the molecular formula C18H19ClN4O2 and a molecular weight of 358.83 g/mol. Its IUPAC name is [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylpropanoate;hydrochloride.

Molecular Properties

Compound Name[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylpropanoate;hydrochloride
PubChem CID134131248
Molecular FormulaC18H19ClN4O2
Molecular Weight358.83 g/mol
Exact Mass358.12
IUPAC Name[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylpropanoate;hydrochloride
SMILESCC(C)C(=O)O/N=C(\Cn1cncn1)c1ccc2ccccc2c1.Cl
InChIInChI=1S/C18H18N4O2.ClH/c1-13(2)18(23)24-21-17(10-22-12-19-11-20-22)16-8-7-14-5-3-4-6-15(14)9-16;/h3-9,11-13H,10H2,1-2H3;1H/b21-17+;
InChIKeyBFQBEUYVXYJOJJ-DIRYEVLESA-N
XLogP3.46
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.46
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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Related Compounds

[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] butanoate
CID 134130140
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 3-methylbutanoate;hydrochloride
CID 134130280
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylpentanoate;hydrochloride
CID 134130347
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] cyclohexanecarboxylate
CID 134130710
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylbutanoate
CID 134131062
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-propylpentanoate;hydrochloride
CID 134131175
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] pentanoate;hydrochloride
CID 134131334
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 3-methylpentanoate;hydrochloride
CID 134131355
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 4-methylpentanoate;hydrochloride
CID 134131487
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2,2-dimethylpropanoate
CID 134130064
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] propanoate;hydrochloride
CID 134130213
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-phenylacetate;hydrochloride
CID 134130501

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylpropanoate;hydrochloride?
The IUPAC name of [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylpropanoate;hydrochloride (CID 134131248) is [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylpropanoate;hydrochloride.
What is the SMILES notation for [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylpropanoate;hydrochloride?
The canonical SMILES for [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylpropanoate;hydrochloride is CC(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-methylpropanoate;hydrochloride?
The InChIKey is BFQBEUYVXYJOJJ-DIRYEVLESA-N. The full InChI is InChI=1S/C18H18N4O2.ClH/c1-13(2)18(23)24-21-17(10-22-12-19-11-20-22)16-8-7-14-5-3-4-6-15(14)9-16;/h3-9,11-13H,10H2,1-2H3;1H/b21-17+;.
What are the key properties of [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylpropanoate;hydrochloride?
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylpropanoate;hydrochloride has a molecular weight of 358.83 g/mol, XLogP of 3.46, 5 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-methylpropanoate;hydrochloride is sourced from PubChem (CID 134131248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).