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

C17H17ClN4O2 — CID 134130213

IUPAC[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] propanoate;hydrochloride
SMILESCCC(=O)O/N=C(\Cn1cncn1)c1ccc2ccccc2c1.Cl
InChIInChI=1S/C17H16N4O2.ClH/c1-2-17(22)23-20-16(10-21-12-18-11-19-21)15-8-7-13-5-3-4-6-14(13)9-15;/h3-9,11-12H,2,10H2,1H3;1H/b20-16+;
InChIKeyJLQDFLLAKRSIIL-QTNJPTFUSA-N
MW344.80 g/mol
LogP3.21
Rot. Bonds5

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

[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] propanoate;hydrochloride (PubChem CID 134130213) has the molecular formula C17H17ClN4O2 and a molecular weight of 344.80 g/mol. Its IUPAC name is [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] propanoate;hydrochloride.

Molecular Properties

Compound Name[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] propanoate;hydrochloride
PubChem CID134130213
Molecular FormulaC17H17ClN4O2
Molecular Weight344.80 g/mol
Exact Mass344.10
IUPAC Name[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] propanoate;hydrochloride
SMILESCCC(=O)O/N=C(\Cn1cncn1)c1ccc2ccccc2c1.Cl
InChIInChI=1S/C17H16N4O2.ClH/c1-2-17(22)23-20-16(10-21-12-18-11-19-21)15-8-7-13-5-3-4-6-14(13)9-15;/h3-9,11-12H,2,10H2,1H3;1H/b20-16+;
InChIKeyJLQDFLLAKRSIIL-QTNJPTFUSA-N
XLogP3.21
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.21
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] 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] 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] propanoate;hydrochloride?
The IUPAC name of [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] propanoate;hydrochloride (CID 134130213) is [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] propanoate;hydrochloride.
What is the SMILES notation for [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] propanoate;hydrochloride?
The canonical SMILES for [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] propanoate;hydrochloride is CCC(=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] propanoate;hydrochloride?
The InChIKey is JLQDFLLAKRSIIL-QTNJPTFUSA-N. The full InChI is InChI=1S/C17H16N4O2.ClH/c1-2-17(22)23-20-16(10-21-12-18-11-19-21)15-8-7-13-5-3-4-6-14(13)9-15;/h3-9,11-12H,2,10H2,1H3;1H/b20-16+;.
What are the key properties of [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] propanoate;hydrochloride?
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] propanoate;hydrochloride has a molecular weight of 344.80 g/mol, XLogP of 3.21, 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] propanoate;hydrochloride is sourced from PubChem (CID 134130213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).