4-methyl-2-oxo-8-[(E)-(3-propyl-5-sulfido-1,2,4-triazol-4-yl)iminomethyl]chromen-7-olate;nickel(2+)

C16H14N4NiO3S — CID 25187056

IUPAC4-methyl-2-oxo-8-[(E)-(3-propyl-5-sulfido-1,2,4-triazol-4-yl)iminomethyl]chromen-7-olate;nickel(2+)
SMILESCCCc1nnc([S-])n1/N=C/c1c([O-])ccc2c(C)cc(=O)oc12.[Ni+2]
InChIInChI=1S/C16H16N4O3S.Ni/c1-3-4-13-18-19-16(24)20(13)17-8-11-12(21)6-5-10-9(2)7-14(22)23-15(10)11;/h5-8,21H,3-4H2,1-2H3,(H,19,24);/q;+2/p-2/b17-8+;
InChIKeyJAORYIFFPJNJKZ-XIDBHWPPSA-L
MW401.07 g/mol
LogP1.50
Rot. Bonds4

About 4-methyl-2-oxo-8-[(E)-(3-propyl-5-sulfido-1,2,4-triazol-4-yl)iminomethyl]chromen-7-olate;nickel(2+)

4-methyl-2-oxo-8-[(E)-(3-propyl-5-sulfido-1,2,4-triazol-4-yl)iminomethyl]chromen-7-olate;nickel(2+) (PubChem CID 25187056) has the molecular formula C16H14N4NiO3S and a molecular weight of 401.07 g/mol. Its IUPAC name is 4-methyl-2-oxo-8-[(E)-(3-propyl-5-sulfido-1,2,4-triazol-4-yl)iminomethyl]chromen-7-olate;nickel(2+).

Molecular Properties

Compound Name4-methyl-2-oxo-8-[(E)-(3-propyl-5-sulfido-1,2,4-triazol-4-yl)iminomethyl]chromen-7-olate;nickel(2+)
PubChem CID25187056
Molecular FormulaC16H14N4NiO3S
Molecular Weight401.07 g/mol
Exact Mass400.01
IUPAC Name4-methyl-2-oxo-8-[(E)-(3-propyl-5-sulfido-1,2,4-triazol-4-yl)iminomethyl]chromen-7-olate;nickel(2+)
SMILESCCCc1nnc([S-])n1/N=C/c1c([O-])ccc2c(C)cc(=O)oc12.[Ni+2]
InChIInChI=1S/C16H16N4O3S.Ni/c1-3-4-13-18-19-16(24)20(13)17-8-11-12(21)6-5-10-9(2)7-14(22)23-15(10)11;/h5-8,21H,3-4H2,1-2H3,(H,19,24);/q;+2/p-2/b17-8+;
InChIKeyJAORYIFFPJNJKZ-XIDBHWPPSA-L
XLogP1.50
TPSA96.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.07
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

lanthanum(3+);4-methyl-8-[2-[(4-methyl-7-oxido-2-oxochromen-8-yl)methylideneamino]ethyliminomethyl]-2-oxochromen-7-olate;nitrate
CID 42644911
4-methyl-8-[[8-[(4-methyl-7-oxido-2-oxochromen-8-yl)methylideneamino]naphthalen-1-yl]iminomethyl]-2-oxochromen-7-olate;nickel(2+)
CID 86573801
copper bis(4-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-propyl-1,2,4-triazole-3-thiolate)
CID 66559367
copper;bis(4-methyl-2-oxo-8-[(Z)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]chromen-7-olate);dihydrate
CID 46240250
4,10-dimethylpyrano[2,3-f]chromene-2,8-dione
CID 1234115
4-bromo-2-hydroxy-N-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylideneamino]benzamide
CID 135486266
4-methyl-8-[C-methyl-N-[8-[1-(4-methyl-7-oxido-2-oxochromen-8-yl)ethylideneamino]naphthalen-1-yl]carbonimidoyl]-2-oxochromen-7-olate;nickel(2+)
CID 86573821
4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate
CID 44666775
2-(7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoacetic acid
CID 175599461
(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(3-methylthiophen-2-yl)methanimine
CID 6892343
7-hydroxy-8-[(3-hydroxy-2-pyridinyl)iminomethyl]-4-methylchromen-2-one
CID 155294759
6-bromo-3-[(5-methylthiophen-2-yl)methylideneamino]-2-propylquinazolin-4-one
CID 126319220

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxo-8-[(E)-(3-propyl-5-sulfido-1,2,4-triazol-4-yl)iminomethyl]chromen-7-olate;nickel(2+)?
The IUPAC name of 4-methyl-2-oxo-8-[(E)-(3-propyl-5-sulfido-1,2,4-triazol-4-yl)iminomethyl]chromen-7-olate;nickel(2+) (CID 25187056) is 4-methyl-2-oxo-8-[(E)-(3-propyl-5-sulfido-1,2,4-triazol-4-yl)iminomethyl]chromen-7-olate;nickel(2+).
What is the SMILES notation for 4-methyl-2-oxo-8-[(E)-(3-propyl-5-sulfido-1,2,4-triazol-4-yl)iminomethyl]chromen-7-olate;nickel(2+)?
The canonical SMILES for 4-methyl-2-oxo-8-[(E)-(3-propyl-5-sulfido-1,2,4-triazol-4-yl)iminomethyl]chromen-7-olate;nickel(2+) is CCCc1nnc([S-])n1/N=C/c1c([O-])ccc2c(C)cc(=O)oc12.[Ni+2].
What is the InChIKey of 4-methyl-2-oxo-8-[(E)-(3-propyl-5-sulfido-1,2,4-triazol-4-yl)iminomethyl]chromen-7-olate;nickel(2+)?
The InChIKey is JAORYIFFPJNJKZ-XIDBHWPPSA-L. The full InChI is InChI=1S/C16H16N4O3S.Ni/c1-3-4-13-18-19-16(24)20(13)17-8-11-12(21)6-5-10-9(2)7-14(22)23-15(10)11;/h5-8,21H,3-4H2,1-2H3,(H,19,24);/q;+2/p-2/b17-8+;.
What are the key properties of 4-methyl-2-oxo-8-[(E)-(3-propyl-5-sulfido-1,2,4-triazol-4-yl)iminomethyl]chromen-7-olate;nickel(2+)?
4-methyl-2-oxo-8-[(E)-(3-propyl-5-sulfido-1,2,4-triazol-4-yl)iminomethyl]chromen-7-olate;nickel(2+) has a molecular weight of 401.07 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-oxo-8-[(E)-(3-propyl-5-sulfido-1,2,4-triazol-4-yl)iminomethyl]chromen-7-olate;nickel(2+) is sourced from PubChem (CID 25187056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).