bis(1-[(E)-(5-amino-1H-1,2,4-triazol-3-yl)iminomethyl]naphthalen-2-olate);oxovanadium(2+)

C26H20N10O3V — CID 71597786

IUPACbis(1-[(E)-(5-amino-1H-1,2,4-triazol-3-yl)iminomethyl]naphthalen-2-olate);oxovanadium(2+)
SMILESNc1nc(/N=C/c2c([O-])ccc3ccccc23)n[nH]1.Nc1nc(/N=C/c2c([O-])ccc3ccccc23)n[nH]1.O=[V+2]
InChIInChI=1S/2C13H11N5O.O.V/c2*14-12-16-13(18-17-12)15-7-10-9-4-2-1-3-8(9)5-6-11(10)19;;/h2*1-7,19H,(H3,14,16,17,18);;/q;;;+2/p-2/b2*15-7+;;
InChIKeyREIBGXSUTWXXGM-OKONFGIZSA-L
MW571.46 g/mol
LogP2.61
Rot. Bonds4

About bis(1-[(E)-(5-amino-1H-1,2,4-triazol-3-yl)iminomethyl]naphthalen-2-olate);oxovanadium(2+)

bis(1-[(E)-(5-amino-1H-1,2,4-triazol-3-yl)iminomethyl]naphthalen-2-olate);oxovanadium(2+) (PubChem CID 71597786) has the molecular formula C26H20N10O3V and a molecular weight of 571.46 g/mol. Its IUPAC name is bis(1-[(E)-(5-amino-1H-1,2,4-triazol-3-yl)iminomethyl]naphthalen-2-olate);oxovanadium(2+).

Molecular Properties

Compound Namebis(1-[(E)-(5-amino-1H-1,2,4-triazol-3-yl)iminomethyl]naphthalen-2-olate);oxovanadium(2+)
PubChem CID71597786
Molecular FormulaC26H20N10O3V
Molecular Weight571.46 g/mol
Exact Mass571.12
IUPAC Namebis(1-[(E)-(5-amino-1H-1,2,4-triazol-3-yl)iminomethyl]naphthalen-2-olate);oxovanadium(2+)
SMILESNc1nc(/N=C/c2c([O-])ccc3ccccc23)n[nH]1.Nc1nc(/N=C/c2c([O-])ccc3ccccc23)n[nH]1.O=[V+2]
InChIInChI=1S/2C13H11N5O.O.V/c2*14-12-16-13(18-17-12)15-7-10-9-4-2-1-3-8(9)5-6-11(10)19;;/h2*1-7,19H,(H3,14,16,17,18);;/q;;;+2/p-2/b2*15-7+;;
InChIKeyREIBGXSUTWXXGM-OKONFGIZSA-L
XLogP2.61
TPSA223.09 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.46
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1-[(E)-(5-amino-1H-1,2,4-triazol-3-yl)iminomethyl]naphthalen-2-olate);oxovanadium(2+)?
The IUPAC name of bis(1-[(E)-(5-amino-1H-1,2,4-triazol-3-yl)iminomethyl]naphthalen-2-olate);oxovanadium(2+) (CID 71597786) is bis(1-[(E)-(5-amino-1H-1,2,4-triazol-3-yl)iminomethyl]naphthalen-2-olate);oxovanadium(2+).
What is the SMILES notation for bis(1-[(E)-(5-amino-1H-1,2,4-triazol-3-yl)iminomethyl]naphthalen-2-olate);oxovanadium(2+)?
The canonical SMILES for bis(1-[(E)-(5-amino-1H-1,2,4-triazol-3-yl)iminomethyl]naphthalen-2-olate);oxovanadium(2+) is Nc1nc(/N=C/c2c([O-])ccc3ccccc23)n[nH]1.Nc1nc(/N=C/c2c([O-])ccc3ccccc23)n[nH]1.O=[V+2].
What is the InChIKey of bis(1-[(E)-(5-amino-1H-1,2,4-triazol-3-yl)iminomethyl]naphthalen-2-olate);oxovanadium(2+)?
The InChIKey is REIBGXSUTWXXGM-OKONFGIZSA-L. The full InChI is InChI=1S/2C13H11N5O.O.V/c2*14-12-16-13(18-17-12)15-7-10-9-4-2-1-3-8(9)5-6-11(10)19;;/h2*1-7,19H,(H3,14,16,17,18);;/q;;;+2/p-2/b2*15-7+;;.
What are the key properties of bis(1-[(E)-(5-amino-1H-1,2,4-triazol-3-yl)iminomethyl]naphthalen-2-olate);oxovanadium(2+)?
bis(1-[(E)-(5-amino-1H-1,2,4-triazol-3-yl)iminomethyl]naphthalen-2-olate);oxovanadium(2+) has a molecular weight of 571.46 g/mol, XLogP of 2.61, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[(E)-(5-amino-1H-1,2,4-triazol-3-yl)iminomethyl]naphthalen-2-olate);oxovanadium(2+) is sourced from PubChem (CID 71597786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).