(5-hexyl-1,2,4-triazol-3-ylidene)azanium

C8H15N4+ — CID 57091697

IUPAC(5-hexyl-1,2,4-triazol-3-ylidene)azanium
SMILESCCCCCCC1=NC(=[NH2+])N=N1
InChIInChI=1S/C8H14N4/c1-2-3-4-5-6-7-10-8(9)12-11-7/h9H,2-6H2,1H3/p+1
InChIKeyZGJQGKWKWRJXOA-UHFFFAOYSA-O
MW167.24 g/mol
LogP0.94
Rot. Bonds5

About (5-hexyl-1,2,4-triazol-3-ylidene)azanium

(5-hexyl-1,2,4-triazol-3-ylidene)azanium (PubChem CID 57091697) has the molecular formula C8H15N4+ and a molecular weight of 167.24 g/mol. Its IUPAC name is (5-hexyl-1,2,4-triazol-3-ylidene)azanium.

Molecular Properties

Compound Name(5-hexyl-1,2,4-triazol-3-ylidene)azanium
PubChem CID57091697
Molecular FormulaC8H15N4+
Molecular Weight167.24 g/mol
Exact Mass167.13
IUPAC Name(5-hexyl-1,2,4-triazol-3-ylidene)azanium
SMILESCCCCCCC1=NC(=[NH2+])N=N1
InChIInChI=1S/C8H14N4/c1-2-3-4-5-6-7-10-8(9)12-11-7/h9H,2-6H2,1H3/p+1
InChIKeyZGJQGKWKWRJXOA-UHFFFAOYSA-O
XLogP0.94
TPSA62.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.24
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5-propyl-1,2,4-triazol-3-ylidene)azanium
CID 57267840
5-decyl-1,2,4-triazol-3-imine
CID 57316758
azane;docosane;methane
CID 175254385
azane;bis(octadecane);hydrobromide
CID 174053735
azane;methane;undecane
CID 159407970
azane;tritriacontane;hydrochloride
CID 174841743
CID 161246447
CID 161246447
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
decane;heptane
CID 159049036
hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649

Frequently Asked Questions

What is the IUPAC name of (5-hexyl-1,2,4-triazol-3-ylidene)azanium?
The IUPAC name of (5-hexyl-1,2,4-triazol-3-ylidene)azanium (CID 57091697) is (5-hexyl-1,2,4-triazol-3-ylidene)azanium.
What is the SMILES notation for (5-hexyl-1,2,4-triazol-3-ylidene)azanium?
The canonical SMILES for (5-hexyl-1,2,4-triazol-3-ylidene)azanium is CCCCCCC1=NC(=[NH2+])N=N1.
What is the InChIKey of (5-hexyl-1,2,4-triazol-3-ylidene)azanium?
The InChIKey is ZGJQGKWKWRJXOA-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H14N4/c1-2-3-4-5-6-7-10-8(9)12-11-7/h9H,2-6H2,1H3/p+1.
What are the key properties of (5-hexyl-1,2,4-triazol-3-ylidene)azanium?
(5-hexyl-1,2,4-triazol-3-ylidene)azanium has a molecular weight of 167.24 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hexyl-1,2,4-triazol-3-ylidene)azanium is sourced from PubChem (CID 57091697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).