3-(2-isocyanoethyl)-1,4,5-trimethyl-1,2,4-triazol-4-ium

C8H13N4+ — CID 20721793

IUPAC3-(2-isocyanoethyl)-1,4,5-trimethyl-1,2,4-triazol-4-ium
SMILES[C-]#[N+]CCc1nn(C)c(C)[n+]1C
InChIInChI=1S/C8H13N4/c1-7-11(3)8(5-6-9-2)10-12(7)4/h5-6H2,1,3-4H3/q+1
InChIKeyAHMDOILUCXBWSB-UHFFFAOYSA-N
MW165.22 g/mol
LogP0.01
Rot. Bonds2

About 3-(2-isocyanoethyl)-1,4,5-trimethyl-1,2,4-triazol-4-ium

3-(2-isocyanoethyl)-1,4,5-trimethyl-1,2,4-triazol-4-ium (PubChem CID 20721793) has the molecular formula C8H13N4+ and a molecular weight of 165.22 g/mol. Its IUPAC name is 3-(2-isocyanoethyl)-1,4,5-trimethyl-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name3-(2-isocyanoethyl)-1,4,5-trimethyl-1,2,4-triazol-4-ium
PubChem CID20721793
Molecular FormulaC8H13N4+
Molecular Weight165.22 g/mol
Exact Mass165.11
IUPAC Name3-(2-isocyanoethyl)-1,4,5-trimethyl-1,2,4-triazol-4-ium
SMILES[C-]#[N+]CCc1nn(C)c(C)[n+]1C
InChIInChI=1S/C8H13N4/c1-7-11(3)8(5-6-9-2)10-12(7)4/h5-6H2,1,3-4H3/q+1
InChIKeyAHMDOILUCXBWSB-UHFFFAOYSA-N
XLogP0.01
TPSA26.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.22
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-isocyanoethyl)-1,4,5-trimethyl-1,2,4-triazol-4-ium?
The IUPAC name of 3-(2-isocyanoethyl)-1,4,5-trimethyl-1,2,4-triazol-4-ium (CID 20721793) is 3-(2-isocyanoethyl)-1,4,5-trimethyl-1,2,4-triazol-4-ium.
What is the SMILES notation for 3-(2-isocyanoethyl)-1,4,5-trimethyl-1,2,4-triazol-4-ium?
The canonical SMILES for 3-(2-isocyanoethyl)-1,4,5-trimethyl-1,2,4-triazol-4-ium is [C-]#[N+]CCc1nn(C)c(C)[n+]1C.
What is the InChIKey of 3-(2-isocyanoethyl)-1,4,5-trimethyl-1,2,4-triazol-4-ium?
The InChIKey is AHMDOILUCXBWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N4/c1-7-11(3)8(5-6-9-2)10-12(7)4/h5-6H2,1,3-4H3/q+1.
What are the key properties of 3-(2-isocyanoethyl)-1,4,5-trimethyl-1,2,4-triazol-4-ium?
3-(2-isocyanoethyl)-1,4,5-trimethyl-1,2,4-triazol-4-ium has a molecular weight of 165.22 g/mol, XLogP of 0.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-isocyanoethyl)-1,4,5-trimethyl-1,2,4-triazol-4-ium is sourced from PubChem (CID 20721793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).