4-[(1,4-dimethyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N,N-diethylaniline chloride

C14H23ClN6 — CID 25085707

IUPAC4-[(1,4-dimethyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N,N-diethylaniline chloride
SMILESCCN(CC)c1ccc(/N=N/C2=N[NH+](C)CN2C)cc1.[Cl-]
InChIInChI=1S/C14H22N6.ClH/c1-5-20(6-2)13-9-7-12(8-10-13)15-16-14-17-19(4)11-18(14)3;/h7-10H,5-6,11H2,1-4H3;1H/b16-15+;
InChIKeyXCPWYKLPGAOCRR-GEEYTBSJSA-N
MW310.83 g/mol
LogP-1.69
Rot. Bonds4

About 4-[(1,4-dimethyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N,N-diethylaniline chloride

4-[(1,4-dimethyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N,N-diethylaniline chloride (PubChem CID 25085707) has the molecular formula C14H23ClN6 and a molecular weight of 310.83 g/mol. Its IUPAC name is 4-[(1,4-dimethyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N,N-diethylaniline chloride.

Molecular Properties

Compound Name4-[(1,4-dimethyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N,N-diethylaniline chloride
PubChem CID25085707
Molecular FormulaC14H23ClN6
Molecular Weight310.83 g/mol
Exact Mass310.17
IUPAC Name4-[(1,4-dimethyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N,N-diethylaniline chloride
SMILESCCN(CC)c1ccc(/N=N/C2=N[NH+](C)CN2C)cc1.[Cl-]
InChIInChI=1S/C14H22N6.ClH/c1-5-20(6-2)13-9-7-12(8-10-13)15-16-14-17-19(4)11-18(14)3;/h7-10H,5-6,11H2,1-4H3;1H/b16-15+;
InChIKeyXCPWYKLPGAOCRR-GEEYTBSJSA-N
XLogP-1.69
TPSA48.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 5-1.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,4-dimethyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N,N-diethylaniline chloride?
The IUPAC name of 4-[(1,4-dimethyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N,N-diethylaniline chloride (CID 25085707) is 4-[(1,4-dimethyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N,N-diethylaniline chloride.
What is the SMILES notation for 4-[(1,4-dimethyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N,N-diethylaniline chloride?
The canonical SMILES for 4-[(1,4-dimethyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N,N-diethylaniline chloride is CCN(CC)c1ccc(/N=N/C2=N[NH+](C)CN2C)cc1.[Cl-].
What is the InChIKey of 4-[(1,4-dimethyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N,N-diethylaniline chloride?
The InChIKey is XCPWYKLPGAOCRR-GEEYTBSJSA-N. The full InChI is InChI=1S/C14H22N6.ClH/c1-5-20(6-2)13-9-7-12(8-10-13)15-16-14-17-19(4)11-18(14)3;/h7-10H,5-6,11H2,1-4H3;1H/b16-15+;.
What are the key properties of 4-[(1,4-dimethyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N,N-diethylaniline chloride?
4-[(1,4-dimethyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N,N-diethylaniline chloride has a molecular weight of 310.83 g/mol, XLogP of -1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,4-dimethyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N,N-diethylaniline chloride is sourced from PubChem (CID 25085707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).