5-(3-methylbutan-2-yl)-1-phenyl-1,2,4-triazole;nickel

C13H16N3Ni- — CID 58162004

IUPAC5-(3-methylbutan-2-yl)-1-phenyl-1,2,4-triazole;nickel
SMILESCC(C)C(C)c1ncnn1-c1[c-]cccc1.[Ni]
InChIInChI=1S/C13H16N3.Ni/c1-10(2)11(3)13-14-9-15-16(13)12-7-5-4-6-8-12;/h4-7,9-11H,1-3H3;/q-1;
InChIKeyXDGBHBPSZPKTPF-UHFFFAOYSA-N
MW272.99 g/mol
LogP2.82
Rot. Bonds3

About 5-(3-methylbutan-2-yl)-1-phenyl-1,2,4-triazole;nickel

5-(3-methylbutan-2-yl)-1-phenyl-1,2,4-triazole;nickel (PubChem CID 58162004) has the molecular formula C13H16N3Ni- and a molecular weight of 272.99 g/mol. Its IUPAC name is 5-(3-methylbutan-2-yl)-1-phenyl-1,2,4-triazole;nickel.

Molecular Properties

Compound Name5-(3-methylbutan-2-yl)-1-phenyl-1,2,4-triazole;nickel
PubChem CID58162004
Molecular FormulaC13H16N3Ni-
Molecular Weight272.99 g/mol
Exact Mass272.07
IUPAC Name5-(3-methylbutan-2-yl)-1-phenyl-1,2,4-triazole;nickel
SMILESCC(C)C(C)c1ncnn1-c1[c-]cccc1.[Ni]
InChIInChI=1S/C13H16N3.Ni/c1-10(2)11(3)13-14-9-15-16(13)12-7-5-4-6-8-12;/h4-7,9-11H,1-3H3;/q-1;
InChIKeyXDGBHBPSZPKTPF-UHFFFAOYSA-N
XLogP2.82
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.99
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-1-phenyl-1,2,4-triazole;platinum
CID 58162916
Iridium;1-phenyl-3-propyl-1,2,4-triazole
CID 58621045
3-Ethyl-1-phenyl-1,2,4-triazole;iridium
CID 58621100
3-Ethyl-1-phenyl-1,2,4-triazole;rhodium
CID 58621473

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbutan-2-yl)-1-phenyl-1,2,4-triazole;nickel?
The IUPAC name of 5-(3-methylbutan-2-yl)-1-phenyl-1,2,4-triazole;nickel (CID 58162004) is 5-(3-methylbutan-2-yl)-1-phenyl-1,2,4-triazole;nickel.
What is the SMILES notation for 5-(3-methylbutan-2-yl)-1-phenyl-1,2,4-triazole;nickel?
The canonical SMILES for 5-(3-methylbutan-2-yl)-1-phenyl-1,2,4-triazole;nickel is CC(C)C(C)c1ncnn1-c1[c-]cccc1.[Ni].
What is the InChIKey of 5-(3-methylbutan-2-yl)-1-phenyl-1,2,4-triazole;nickel?
The InChIKey is XDGBHBPSZPKTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N3.Ni/c1-10(2)11(3)13-14-9-15-16(13)12-7-5-4-6-8-12;/h4-7,9-11H,1-3H3;/q-1;.
What are the key properties of 5-(3-methylbutan-2-yl)-1-phenyl-1,2,4-triazole;nickel?
5-(3-methylbutan-2-yl)-1-phenyl-1,2,4-triazole;nickel has a molecular weight of 272.99 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutan-2-yl)-1-phenyl-1,2,4-triazole;nickel is sourced from PubChem (CID 58162004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).