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

C19H20N4O2 — CID 134130064

IUPAC[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O/N=C(\Cn1cncn1)c1ccc2ccccc2c1
InChIInChI=1S/C19H20N4O2/c1-19(2,3)18(24)25-22-17(11-23-13-20-12-21-23)16-9-8-14-6-4-5-7-15(14)10-16/h4-10,12-13H,11H2,1-3H3/b22-17+
InChIKeyQODMBCCPHYDKOK-OQKWZONESA-N
MW336.39 g/mol
LogP3.42
Rot. Bonds4

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

[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2,2-dimethylpropanoate (PubChem CID 134130064) 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] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2,2-dimethylpropanoate
PubChem CID134130064
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] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O/N=C(\Cn1cncn1)c1ccc2ccccc2c1
InChIInChI=1S/C19H20N4O2/c1-19(2,3)18(24)25-22-17(11-23-13-20-12-21-23)16-9-8-14-6-4-5-7-15(14)10-16/h4-10,12-13H,11H2,1-3H3/b22-17+
InChIKeyQODMBCCPHYDKOK-OQKWZONESA-N
XLogP3.42
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2,2-dimethylpropanoate?
The IUPAC name of [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2,2-dimethylpropanoate (CID 134130064) is [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2,2-dimethylpropanoate.
What is the SMILES notation for [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2,2-dimethylpropanoate?
The canonical SMILES for [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2,2-dimethylpropanoate is CC(C)(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] 2,2-dimethylpropanoate?
The InChIKey is QODMBCCPHYDKOK-OQKWZONESA-N. The full InChI is InChI=1S/C19H20N4O2/c1-19(2,3)18(24)25-22-17(11-23-13-20-12-21-23)16-9-8-14-6-4-5-7-15(14)10-16/h4-10,12-13H,11H2,1-3H3/b22-17+.
What are the key properties of [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2,2-dimethylpropanoate?
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2,2-dimethylpropanoate has a molecular weight of 336.39 g/mol, XLogP of 3.42, 4 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] 2,2-dimethylpropanoate is sourced from PubChem (CID 134130064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).