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

C19H20N4O2 — CID 134131062

IUPAC[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylbutanoate
SMILESCCC(C)C(=O)O/N=C(\Cn1cncn1)c1ccc2ccccc2c1
InChIInChI=1S/C19H20N4O2/c1-3-14(2)19(24)25-22-18(11-23-13-20-12-21-23)17-9-8-15-6-4-5-7-16(15)10-17/h4-10,12-14H,3,11H2,1-2H3/b22-18+
InChIKeyPVXONIOQBCQISF-RELWKKBWSA-N
MW336.39 g/mol
LogP3.42
Rot. Bonds6

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

[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylbutanoate (PubChem CID 134131062) has the molecular formula C19H20N4O2 and a molecular weight of 336.39 g/mol. Its IUPAC name is [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylbutanoate.

Molecular Properties

Compound Name[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylbutanoate
PubChem CID134131062
Molecular FormulaC19H20N4O2
Molecular Weight336.39 g/mol
Exact Mass336.16
IUPAC Name[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylbutanoate
SMILESCCC(C)C(=O)O/N=C(\Cn1cncn1)c1ccc2ccccc2c1
InChIInChI=1S/C19H20N4O2/c1-3-14(2)19(24)25-22-18(11-23-13-20-12-21-23)17-9-8-15-6-4-5-7-16(15)10-17/h4-10,12-14H,3,11H2,1-2H3/b22-18+
InChIKeyPVXONIOQBCQISF-RELWKKBWSA-N
XLogP3.42
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.42
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-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] 2-methylbutanoate?
The IUPAC name of [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylbutanoate (CID 134131062) is [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylbutanoate.
What is the SMILES notation for [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylbutanoate?
The canonical SMILES for [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylbutanoate is CCC(C)C(=O)O/N=C(\Cn1cncn1)c1ccc2ccccc2c1.
What is the InChIKey of [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylbutanoate?
The InChIKey is PVXONIOQBCQISF-RELWKKBWSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-3-14(2)19(24)25-22-18(11-23-13-20-12-21-23)17-9-8-15-6-4-5-7-16(15)10-17/h4-10,12-14H,3,11H2,1-2H3/b22-18+.
What are the key properties of [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylbutanoate?
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylbutanoate has a molecular weight of 336.39 g/mol, XLogP of 3.42, 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] 2-methylbutanoate is sourced from PubChem (CID 134131062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).