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

C18H18N4O2 — CID 134130140

IUPAC[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] butanoate
SMILESCCCC(=O)O/N=C(\Cn1cncn1)c1ccc2ccccc2c1
InChIInChI=1S/C18H18N4O2/c1-2-5-18(23)24-21-17(11-22-13-19-12-20-22)16-9-8-14-6-3-4-7-15(14)10-16/h3-4,6-10,12-13H,2,5,11H2,1H3/b21-17+
InChIKeySVEVWZWKQBWBHI-HEHNFIMWSA-N
MW322.37 g/mol
LogP3.18
Rot. Bonds6

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

[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] butanoate (PubChem CID 134130140) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] butanoate.

Molecular Properties

Compound Name[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] butanoate
PubChem CID134130140
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] butanoate
SMILESCCCC(=O)O/N=C(\Cn1cncn1)c1ccc2ccccc2c1
InChIInChI=1S/C18H18N4O2/c1-2-5-18(23)24-21-17(11-22-13-19-12-20-22)16-9-8-14-6-3-4-7-15(14)10-16/h3-4,6-10,12-13H,2,5,11H2,1H3/b21-17+
InChIKeySVEVWZWKQBWBHI-HEHNFIMWSA-N
XLogP3.18
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.18
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] butanoate?
The IUPAC name of [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] butanoate (CID 134130140) is [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] butanoate.
What is the SMILES notation for [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] butanoate?
The canonical SMILES for [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] butanoate is CCCC(=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] butanoate?
The InChIKey is SVEVWZWKQBWBHI-HEHNFIMWSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-2-5-18(23)24-21-17(11-22-13-19-12-20-22)16-9-8-14-6-3-4-7-15(14)10-16/h3-4,6-10,12-13H,2,5,11H2,1H3/b21-17+.
What are the key properties of [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] butanoate?
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] butanoate has a molecular weight of 322.37 g/mol, XLogP of 3.18, 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] butanoate is sourced from PubChem (CID 134130140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).