1,4,5-trimethyl-3-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)methyl]-1,2,4-triazol-4-ium

C11H20N6+2 — CID 20816744

IUPAC1,4,5-trimethyl-3-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)methyl]-1,2,4-triazol-4-ium
SMILESCc1n(C)nc(Cc2nn(C)c(C)[n+]2C)[n+]1C
InChIInChI=1S/C11H20N6/c1-8-14(3)10(12-16(8)5)7-11-13-17(6)9(2)15(11)4/h7H2,1-6H3/q+2
InChIKeyIOKOPNGWXFDAKW-UHFFFAOYSA-N
MW236.32 g/mol
LogP-0.99
Rot. Bonds2

About 1,4,5-trimethyl-3-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)methyl]-1,2,4-triazol-4-ium

1,4,5-trimethyl-3-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)methyl]-1,2,4-triazol-4-ium (PubChem CID 20816744) has the molecular formula C11H20N6+2 and a molecular weight of 236.32 g/mol. Its IUPAC name is 1,4,5-trimethyl-3-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)methyl]-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name1,4,5-trimethyl-3-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)methyl]-1,2,4-triazol-4-ium
PubChem CID20816744
Molecular FormulaC11H20N6+2
Molecular Weight236.32 g/mol
Exact Mass236.17
IUPAC Name1,4,5-trimethyl-3-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)methyl]-1,2,4-triazol-4-ium
SMILESCc1n(C)nc(Cc2nn(C)c(C)[n+]2C)[n+]1C
InChIInChI=1S/C11H20N6/c1-8-14(3)10(12-16(8)5)7-11-13-17(6)9(2)15(11)4/h7H2,1-6H3/q+2
InChIKeyIOKOPNGWXFDAKW-UHFFFAOYSA-N
XLogP-0.99
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 5-0.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)-N-methyl-N-[(1-propyltetrazol-5-yl)methyl]methanamine
CID 72114173
3-Ethyl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 131931768
1-[(5-Methyl-4-propyl-1,2,4-triazol-3-yl)methyl]-1,2,4-triazole-3-carbonitrile
CID 132374907
3-Tert-butyl-4-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)propyl]-5-(trifluoromethyl)-1,2,4-triazol-4-ium
CID 170407907
4-Butyl-3-(4-butyl-1,2,4-triazol-3-yl)-1,2,4-triazole
CID 102167210
Bis-(3-t-butyl-5-methyl-1,2,4-triazol-1-yl)methane
CID 129858907
3-(3,3-Difluoropyrrolidin-1-yl)-4,5-diethyl-1,2,4-triazole
CID 137955611
4',5'-Dimethyl-4'H-1,3'-bi-1,2,4-triazole
CID 12359424
1,4,5-Trimethyl-3-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)disulfanyl]-1,2,4-triazol-4-ium
CID 10310648
1H-1,2,4-Triazole, 1,1'-methylenebis[3,5-dimethyl-
CID 12056266
3-(2-Isocyanoethyl)-1,4,5-trimethyl-1,2,4-triazol-4-ium
CID 20721793
3-Ethyl-1,4,5-trimethyl-1,2,4-triazol-4-ium
CID 20721796

Frequently Asked Questions

What is the IUPAC name of 1,4,5-trimethyl-3-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)methyl]-1,2,4-triazol-4-ium?
The IUPAC name of 1,4,5-trimethyl-3-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)methyl]-1,2,4-triazol-4-ium (CID 20816744) is 1,4,5-trimethyl-3-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)methyl]-1,2,4-triazol-4-ium.
What is the SMILES notation for 1,4,5-trimethyl-3-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)methyl]-1,2,4-triazol-4-ium?
The canonical SMILES for 1,4,5-trimethyl-3-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)methyl]-1,2,4-triazol-4-ium is Cc1n(C)nc(Cc2nn(C)c(C)[n+]2C)[n+]1C.
What is the InChIKey of 1,4,5-trimethyl-3-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)methyl]-1,2,4-triazol-4-ium?
The InChIKey is IOKOPNGWXFDAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N6/c1-8-14(3)10(12-16(8)5)7-11-13-17(6)9(2)15(11)4/h7H2,1-6H3/q+2.
What are the key properties of 1,4,5-trimethyl-3-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)methyl]-1,2,4-triazol-4-ium?
1,4,5-trimethyl-3-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)methyl]-1,2,4-triazol-4-ium has a molecular weight of 236.32 g/mol, XLogP of -0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5-trimethyl-3-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)methyl]-1,2,4-triazol-4-ium is sourced from PubChem (CID 20816744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).