[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 3-methylbutanoate;hydrochloride

C19H21ClN4O2 — CID 134130280

IUPAC[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 3-methylbutanoate;hydrochloride
SMILESCC(C)CC(=O)O/N=C(\Cn1cncn1)c1ccc2ccccc2c1.Cl
InChIInChI=1S/C19H20N4O2.ClH/c1-14(2)9-19(24)25-22-18(11-23-13-20-12-21-23)17-8-7-15-5-3-4-6-16(15)10-17;/h3-8,10,12-14H,9,11H2,1-2H3;1H/b22-18+;
InChIKeyUEPSCATZMHAQOX-MLWJBJAVSA-N
MW372.86 g/mol
LogP3.85
Rot. Bonds6

About [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 3-methylbutanoate;hydrochloride

[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 3-methylbutanoate;hydrochloride (PubChem CID 134130280) has the molecular formula C19H21ClN4O2 and a molecular weight of 372.86 g/mol. Its IUPAC name is [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 3-methylbutanoate;hydrochloride.

Molecular Properties

Compound Name[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 3-methylbutanoate;hydrochloride
PubChem CID134130280
Molecular FormulaC19H21ClN4O2
Molecular Weight372.86 g/mol
Exact Mass372.14
IUPAC Name[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 3-methylbutanoate;hydrochloride
SMILESCC(C)CC(=O)O/N=C(\Cn1cncn1)c1ccc2ccccc2c1.Cl
InChIInChI=1S/C19H20N4O2.ClH/c1-14(2)9-19(24)25-22-18(11-23-13-20-12-21-23)17-8-7-15-5-3-4-6-16(15)10-17;/h3-8,10,12-14H,9,11H2,1-2H3;1H/b22-18+;
InChIKeyUEPSCATZMHAQOX-MLWJBJAVSA-N
XLogP3.85
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 53.85
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] 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] 2-methylpropanoate;hydrochloride
CID 134131248
[(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] 3-methylbutanoate;hydrochloride?
The IUPAC name of [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 3-methylbutanoate;hydrochloride (CID 134130280) is [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 3-methylbutanoate;hydrochloride.
What is the SMILES notation for [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 3-methylbutanoate;hydrochloride?
The canonical SMILES for [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 3-methylbutanoate;hydrochloride is CC(C)CC(=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] 3-methylbutanoate;hydrochloride?
The InChIKey is UEPSCATZMHAQOX-MLWJBJAVSA-N. The full InChI is InChI=1S/C19H20N4O2.ClH/c1-14(2)9-19(24)25-22-18(11-23-13-20-12-21-23)17-8-7-15-5-3-4-6-16(15)10-17;/h3-8,10,12-14H,9,11H2,1-2H3;1H/b22-18+;.
What are the key properties of [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 3-methylbutanoate;hydrochloride?
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 3-methylbutanoate;hydrochloride has a molecular weight of 372.86 g/mol, XLogP of 3.85, 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] 3-methylbutanoate;hydrochloride is sourced from PubChem (CID 134130280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).