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

C14H21ClN6Zn+2 — CID 21123925

IUPACzinc;4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline;chloride
SMILESCCN(CC)c1ccc(/N=N/c2n(C)nc[n+]2C)cc1.[Cl-].[Zn+2]
InChIInChI=1S/C14H21N6.ClH.Zn/c1-5-20(6-2)13-9-7-12(8-10-13)16-17-14-18(3)11-15-19(14)4;;/h7-11H,5-6H2,1-4H3;1H;/q+1;;+2/p-1
InChIKeyXYWXCUKVAZXNMR-UHFFFAOYSA-M
MW374.21 g/mol
LogP-0.49
Rot. Bonds5

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

zinc;4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline;chloride (PubChem CID 21123925) has the molecular formula C14H21ClN6Zn+2 and a molecular weight of 374.21 g/mol. Its IUPAC name is zinc;4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline;chloride.

Molecular Properties

Compound Namezinc;4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline;chloride
PubChem CID21123925
Molecular FormulaC14H21ClN6Zn+2
Molecular Weight374.21 g/mol
Exact Mass372.08
IUPAC Namezinc;4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline;chloride
SMILESCCN(CC)c1ccc(/N=N/c2n(C)nc[n+]2C)cc1.[Cl-].[Zn+2]
InChIInChI=1S/C14H21N6.ClH.Zn/c1-5-20(6-2)13-9-7-12(8-10-13)16-17-14-18(3)11-15-19(14)4;;/h7-11H,5-6H2,1-4H3;1H;/q+1;;+2/p-1
InChIKeyXYWXCUKVAZXNMR-UHFFFAOYSA-M
XLogP-0.49
TPSA49.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.21
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
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'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc;4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline;chloride?
The IUPAC name of zinc;4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline;chloride (CID 21123925) is zinc;4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline;chloride.
What is the SMILES notation for zinc;4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline;chloride?
The canonical SMILES for zinc;4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline;chloride is CCN(CC)c1ccc(/N=N/c2n(C)nc[n+]2C)cc1.[Cl-].[Zn+2].
What is the InChIKey of zinc;4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline;chloride?
The InChIKey is XYWXCUKVAZXNMR-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H21N6.ClH.Zn/c1-5-20(6-2)13-9-7-12(8-10-13)16-17-14-18(3)11-15-19(14)4;;/h7-11H,5-6H2,1-4H3;1H;/q+1;;+2/p-1.
What are the key properties of zinc;4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline;chloride?
zinc;4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline;chloride has a molecular weight of 374.21 g/mol, XLogP of -0.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline;chloride is sourced from PubChem (CID 21123925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).