4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-ethyl-N-ethynylaniline

C14H17N6+ — CID 118893364

IUPAC4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-ethyl-N-ethynylaniline
SMILESC#CN(CC)c1ccc(/N=N/c2n(C)nc[n+]2C)cc1
InChIInChI=1S/C14H17N6/c1-5-20(6-2)13-9-7-12(8-10-13)16-17-14-18(3)11-15-19(14)4/h1,7-11H,6H2,2-4H3/q+1
InChIKeyPUCWKIJHNHUCAR-UHFFFAOYSA-N
MW269.33 g/mol
LogP2.08
Rot. Bonds4

About 4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-ethyl-N-ethynylaniline

4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-ethyl-N-ethynylaniline (PubChem CID 118893364) has the molecular formula C14H17N6+ and a molecular weight of 269.33 g/mol. Its IUPAC name is 4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-ethyl-N-ethynylaniline.

Molecular Properties

Compound Name4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-ethyl-N-ethynylaniline
PubChem CID118893364
Molecular FormulaC14H17N6+
Molecular Weight269.33 g/mol
Exact Mass269.15
IUPAC Name4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-ethyl-N-ethynylaniline
SMILESC#CN(CC)c1ccc(/N=N/c2n(C)nc[n+]2C)cc1
InChIInChI=1S/C14H17N6/c1-5-20(6-2)13-9-7-12(8-10-13)16-17-14-18(3)11-15-19(14)4/h1,7-11H,6H2,2-4H3/q+1
InChIKeyPUCWKIJHNHUCAR-UHFFFAOYSA-N
XLogP2.08
TPSA49.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-ethyl-N-ethynylaniline?
The IUPAC name of 4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-ethyl-N-ethynylaniline (CID 118893364) is 4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-ethyl-N-ethynylaniline.
What is the SMILES notation for 4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-ethyl-N-ethynylaniline?
The canonical SMILES for 4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-ethyl-N-ethynylaniline is C#CN(CC)c1ccc(/N=N/c2n(C)nc[n+]2C)cc1.
What is the InChIKey of 4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-ethyl-N-ethynylaniline?
The InChIKey is PUCWKIJHNHUCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N6/c1-5-20(6-2)13-9-7-12(8-10-13)16-17-14-18(3)11-15-19(14)4/h1,7-11H,6H2,2-4H3/q+1.
What are the key properties of 4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-ethyl-N-ethynylaniline?
4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-ethyl-N-ethynylaniline has a molecular weight of 269.33 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-ethyl-N-ethynylaniline is sourced from PubChem (CID 118893364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).