(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)-[4-[4-[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene

C24H30N12+2 — CID 121366623

IUPAC(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)-[4-[4-[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene
SMILESCn1nc[n+](C)c1/N=N/c1ccc(N2CCN(c3ccc(/N=N/c4n(C)nc[n+]4C)cc3)CC2)cc1
InChIInChI=1S/C24H30N12/c1-31-17-25-33(3)23(31)29-27-19-5-9-21(10-6-19)35-13-15-36(16-14-35)22-11-7-20(8-12-22)28-30-24-32(2)18-26-34(24)4/h5-12,17-18H,13-16H2,1-4H3/q+2
InChIKeyLOZXFPUNAVAVDR-UHFFFAOYSA-N
MW486.59 g/mol
LogP2.96
Rot. Bonds6

About (2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)-[4-[4-[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene

(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)-[4-[4-[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene (PubChem CID 121366623) has the molecular formula C24H30N12+2 and a molecular weight of 486.59 g/mol. Its IUPAC name is (2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)-[4-[4-[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene.

Molecular Properties

Compound Name(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)-[4-[4-[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene
PubChem CID121366623
Molecular FormulaC24H30N12+2
Molecular Weight486.59 g/mol
Exact Mass486.27
IUPAC Name(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)-[4-[4-[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene
SMILESCn1nc[n+](C)c1/N=N/c1ccc(N2CCN(c3ccc(/N=N/c4n(C)nc[n+]4C)cc3)CC2)cc1
InChIInChI=1S/C24H30N12/c1-31-17-25-33(3)23(31)29-27-19-5-9-21(10-6-19)35-13-15-36(16-14-35)22-11-7-20(8-12-22)28-30-24-32(2)18-26-34(24)4/h5-12,17-18H,13-16H2,1-4H3/q+2
InChIKeyLOZXFPUNAVAVDR-UHFFFAOYSA-N
XLogP2.96
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-(4-fluorophenyl)aniline
CID 58992145
zinc;4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline;chloride
CID 21123925
N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]-N,N'-dimethylbutane-1,4-diamine;methane
CID 158727997
4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-ethyl-N-ethynylaniline
CID 118893364
(1,3-dimethylimidazol-1-ium-2-yl)-[4-[4-[4-[(1-methylpyridin-1-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene
CID 58978635
2-[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]ethanamine
CID 20741728
N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-2-methoxyphenyl]pentane-1,5-diamine
CID 121365192
(1,3-dimethylimidazol-1-ium-2-yl)-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]diazene diiodide
CID 87739139
N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-2-methoxyphenyl]-N,N'-dimethylpentane-1,5-diamine;carbanide
CID 161403115
N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]propane-1,3-diamine;phenylmethanesulfonate
CID 153430767
1-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperidin-4-ol perchlorate
CID 87902192
bis(4-piperazin-1-ylphenyl)diazene
CID 25170712

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)-[4-[4-[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene?
The IUPAC name of (2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)-[4-[4-[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene (CID 121366623) is (2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)-[4-[4-[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene.
What is the SMILES notation for (2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)-[4-[4-[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene?
The canonical SMILES for (2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)-[4-[4-[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene is Cn1nc[n+](C)c1/N=N/c1ccc(N2CCN(c3ccc(/N=N/c4n(C)nc[n+]4C)cc3)CC2)cc1.
What is the InChIKey of (2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)-[4-[4-[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene?
The InChIKey is LOZXFPUNAVAVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N12/c1-31-17-25-33(3)23(31)29-27-19-5-9-21(10-6-19)35-13-15-36(16-14-35)22-11-7-20(8-12-22)28-30-24-32(2)18-26-34(24)4/h5-12,17-18H,13-16H2,1-4H3/q+2.
What are the key properties of (2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)-[4-[4-[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene?
(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)-[4-[4-[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene has a molecular weight of 486.59 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)-[4-[4-[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene is sourced from PubChem (CID 121366623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).