1-ethyl-3-methyl-1,2,4-triazole;nickel(3+);propane

C11H22N3Ni — CID 20791684

IUPAC1-ethyl-3-methyl-1,2,4-triazole;nickel(3+);propane
SMILES[CH2-]CC.[CH2-]CC.[CH2-]Cn1cnc(C)n1.[Ni+3]
InChIInChI=1S/C5H8N3.2C3H7.Ni/c1-3-8-4-6-5(2)7-8;2*1-3-2;/h4H,1,3H2,2H3;2*1,3H2,2H3;/q3*-1;+3
InChIKeySONYTRWMRDXTKF-UHFFFAOYSA-N
MW255.01 g/mol
LogP2.88
Rot. Bonds1

About 1-ethyl-3-methyl-1,2,4-triazole;nickel(3+);propane

1-ethyl-3-methyl-1,2,4-triazole;nickel(3+);propane (PubChem CID 20791684) has the molecular formula C11H22N3Ni and a molecular weight of 255.01 g/mol. Its IUPAC name is 1-ethyl-3-methyl-1,2,4-triazole;nickel(3+);propane.

Molecular Properties

Compound Name1-ethyl-3-methyl-1,2,4-triazole;nickel(3+);propane
PubChem CID20791684
Molecular FormulaC11H22N3Ni
Molecular Weight255.01 g/mol
Exact Mass254.12
IUPAC Name1-ethyl-3-methyl-1,2,4-triazole;nickel(3+);propane
SMILES[CH2-]CC.[CH2-]CC.[CH2-]Cn1cnc(C)n1.[Ni+3]
InChIInChI=1S/C5H8N3.2C3H7.Ni/c1-3-8-4-6-5(2)7-8;2*1-3-2;/h4H,1,3H2,2H3;2*1,3H2,2H3;/q3*-1;+3
InChIKeySONYTRWMRDXTKF-UHFFFAOYSA-N
XLogP2.88
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.01
LogP ≤ 52.88
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

3,4-dimethyl-4H-1,2,4-triazole
CID 12217053
3-Ethynyl-1-methyl-1H-1,2,4-triazole
CID 12201383
1H-1,2,4-triazole, 5-methyl-1-(1-pyrrolidinylmethyl)-
CID 638978
4-ethyl-3-methyl-4H-1,2,4-triazole
CID 12278549
(1-methyl-1H-1,2,4-triazol-5-yl)methanamine
CID 18330011
3-ethyl-4-methyl-4H-1,2,4-triazole
CID 18726713
3-methyl-4-propyl-4H-1,2,4-triazole
CID 53870217
1-(3-Iodoprop-2-ynyl)-5-methyl-1,2,4-triazole
CID 497109
1,3-Dimethyl-1,2,4-triazole
CID 307977
3-Methyl-1-pyrrolidin-1-ylmethyl-1h-[1,2,4]triazole
CID 5101574
1,3,4-Trimethyl-1,2,4-triazol-4-ium
CID 11796926
1-Ethyl-3,5-dimethyl-1H-1,2,4-triazole
CID 13010288

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-1,2,4-triazole;nickel(3+);propane?
The IUPAC name of 1-ethyl-3-methyl-1,2,4-triazole;nickel(3+);propane (CID 20791684) is 1-ethyl-3-methyl-1,2,4-triazole;nickel(3+);propane.
What is the SMILES notation for 1-ethyl-3-methyl-1,2,4-triazole;nickel(3+);propane?
The canonical SMILES for 1-ethyl-3-methyl-1,2,4-triazole;nickel(3+);propane is [CH2-]CC.[CH2-]CC.[CH2-]Cn1cnc(C)n1.[Ni+3].
What is the InChIKey of 1-ethyl-3-methyl-1,2,4-triazole;nickel(3+);propane?
The InChIKey is SONYTRWMRDXTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N3.2C3H7.Ni/c1-3-8-4-6-5(2)7-8;2*1-3-2;/h4H,1,3H2,2H3;2*1,3H2,2H3;/q3*-1;+3.
What are the key properties of 1-ethyl-3-methyl-1,2,4-triazole;nickel(3+);propane?
1-ethyl-3-methyl-1,2,4-triazole;nickel(3+);propane has a molecular weight of 255.01 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-1,2,4-triazole;nickel(3+);propane is sourced from PubChem (CID 20791684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).