tetrabutylazanium;1H-1,2,4-triazole

C18H39N4+ — CID 18956510

IUPACtetrabutylazanium;1H-1,2,4-triazole
SMILESCCCC[N+](CCCC)(CCCC)CCCC.c1nc[nH]n1
InChIInChI=1S/C16H36N.C2H3N3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3-2-5-4-1/h5-16H2,1-4H3;1-2H,(H,3,4,5)/q+1;
InChIKeyPSDBIVNVVPMXEC-UHFFFAOYSA-N
MW311.54 g/mol
LogP4.81
Rot. Bonds12

About tetrabutylazanium;1H-1,2,4-triazole

tetrabutylazanium;1H-1,2,4-triazole (PubChem CID 18956510) has the molecular formula C18H39N4+ and a molecular weight of 311.54 g/mol. Its IUPAC name is tetrabutylazanium;1H-1,2,4-triazole.

Molecular Properties

Compound Nametetrabutylazanium;1H-1,2,4-triazole
PubChem CID18956510
Molecular FormulaC18H39N4+
Molecular Weight311.54 g/mol
Exact Mass311.32
IUPAC Nametetrabutylazanium;1H-1,2,4-triazole
SMILESCCCC[N+](CCCC)(CCCC)CCCC.c1nc[nH]n1
InChIInChI=1S/C16H36N.C2H3N3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3-2-5-4-1/h5-16H2,1-4H3;1-2H,(H,3,4,5)/q+1;
InChIKeyPSDBIVNVVPMXEC-UHFFFAOYSA-N
XLogP4.81
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.54
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

butan-1-amine;1H-1,2,4-triazole
CID 22361871
methyl(trioctyl)azanium;1H-1,2,4-triazole
CID 23469730
N,N-diethylethanamine;1H-1,2,4-triazol-5-amine
CID 70079889
N',N'-diethyl-N-(1H-1,2,4-triazol-5-yl)propane-1,3-diamine
CID 83813459
N,N-di(propan-2-yl)-1H-1,2,4-triazol-5-amine
CID 90780669
N-propan-2-ylpropan-2-amine;1H-1,2,4-triazole
CID 118131012
N,N,N'-trimethyl-N'-(1H-1,2,4-triazol-5-yl)propane-1,3-diamine
CID 118244757
4-butyl-1H-1,2,4-triazol-4-ium
CID 141949314
tetraethylazanium;1H-1,2,4-triazole
CID 161828378
N',N'-dimethylpropane-1,3-diamine;1H-1,2,4-triazole
CID 175431258
N',N'-diethylpropane-1,3-diamine;1H-1,2,4-triazole
CID 175431286
ethane;pyrrolidine;1H-1,2,4-triazole
CID 178713212

Frequently Asked Questions

What is the IUPAC name of tetrabutylazanium;1H-1,2,4-triazole?
The IUPAC name of tetrabutylazanium;1H-1,2,4-triazole (CID 18956510) is tetrabutylazanium;1H-1,2,4-triazole.
What is the SMILES notation for tetrabutylazanium;1H-1,2,4-triazole?
The canonical SMILES for tetrabutylazanium;1H-1,2,4-triazole is CCCC[N+](CCCC)(CCCC)CCCC.c1nc[nH]n1.
What is the InChIKey of tetrabutylazanium;1H-1,2,4-triazole?
The InChIKey is PSDBIVNVVPMXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.C2H3N3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3-2-5-4-1/h5-16H2,1-4H3;1-2H,(H,3,4,5)/q+1;.
What are the key properties of tetrabutylazanium;1H-1,2,4-triazole?
tetrabutylazanium;1H-1,2,4-triazole has a molecular weight of 311.54 g/mol, XLogP of 4.81, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabutylazanium;1H-1,2,4-triazole is sourced from PubChem (CID 18956510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).