4-butyl-1-[(4-butyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium

C13H24N6+2 — CID 15876261

IUPAC4-butyl-1-[(4-butyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium
SMILESCCCC[n+]1cnn(Cn2c[n+](CCCC)cn2)c1
InChIInChI=1S/C13H24N6/c1-3-5-7-16-9-14-18(11-16)13-19-12-17(10-15-19)8-6-4-2/h9-12H,3-8,13H2,1-2H3/q+2
InChIKeyNRDZMKGYXGJDGY-UHFFFAOYSA-N
MW264.38 g/mol
LogP0.76
Rot. Bonds8

About 4-butyl-1-[(4-butyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium

4-butyl-1-[(4-butyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium (PubChem CID 15876261) has the molecular formula C13H24N6+2 and a molecular weight of 264.38 g/mol. Its IUPAC name is 4-butyl-1-[(4-butyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name4-butyl-1-[(4-butyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium
PubChem CID15876261
Molecular FormulaC13H24N6+2
Molecular Weight264.38 g/mol
Exact Mass264.21
IUPAC Name4-butyl-1-[(4-butyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium
SMILESCCCC[n+]1cnn(Cn2c[n+](CCCC)cn2)c1
InChIInChI=1S/C13H24N6/c1-3-5-7-16-9-14-18(11-16)13-19-12-17(10-15-19)8-6-4-2/h9-12H,3-8,13H2,1-2H3/q+2
InChIKeyNRDZMKGYXGJDGY-UHFFFAOYSA-N
XLogP0.76
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-butyl-1-[(4-butyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium with MolForge

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Related Compounds

Triazbutil
CID 27760
4-Methyl-1-[12-(4-methyl-1,2,4-triazol-4-ium-1-yl)dodecyl]-1,2,4-triazol-4-ium diiodide
CID 46175171
N,N-diethyl-N',N'-bis(1,2,4-triazol-1-ylmethyl)propane-1,3-diamine
CID 54576747
4-Methyl-1-[12-(4-methyl-1,2,4-triazol-4-ium-1-yl)dodecyl]-1,2,4-triazol-4-ium
CID 46175172
1-[12-(1,2,4-Triazol-1-yl)dodecyl]-1,2,4-triazole
CID 57396677
1-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazole
CID 3845762
1-(2-Pyrrolidinylethyl)-1H-1,2,4-triazole
CID 206232
1,3-Di(1H-1,2,4-triazole-1-yl)propane
CID 15877518
1,1'-(1,4-Butanediyl)bis(1H-1,2,4-triazole)
CID 15877519
1,2-Di(4H-1,2,4-triazol-4-yl)ethane
CID 85769837
1,6-di(1H-1,2,4-triazol-1-yl)hexane
CID 85896920
1-[10-(1,2,4-Triazol-1-yl)decyl]-1,2,4-triazole
CID 85851448

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-[(4-butyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium?
The IUPAC name of 4-butyl-1-[(4-butyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium (CID 15876261) is 4-butyl-1-[(4-butyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium.
What is the SMILES notation for 4-butyl-1-[(4-butyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium?
The canonical SMILES for 4-butyl-1-[(4-butyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium is CCCC[n+]1cnn(Cn2c[n+](CCCC)cn2)c1.
What is the InChIKey of 4-butyl-1-[(4-butyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium?
The InChIKey is NRDZMKGYXGJDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N6/c1-3-5-7-16-9-14-18(11-16)13-19-12-17(10-15-19)8-6-4-2/h9-12H,3-8,13H2,1-2H3/q+2.
What are the key properties of 4-butyl-1-[(4-butyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium?
4-butyl-1-[(4-butyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium has a molecular weight of 264.38 g/mol, XLogP of 0.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-[(4-butyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium is sourced from PubChem (CID 15876261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).