4-[(2,4-dimethyl-3H-1,2,4-triazol-3-yl)diazenyl]-N-(2-phenylethyl)aniline

C18H22N6 — CID 57351097

IUPAC4-[(2,4-dimethyl-3H-1,2,4-triazol-3-yl)diazenyl]-N-(2-phenylethyl)aniline
SMILESCN1C=NN(C)C1/N=N/c1ccc(NCCc2ccccc2)cc1
InChIInChI=1S/C18H22N6/c1-23-14-20-24(2)18(23)22-21-17-10-8-16(9-11-17)19-13-12-15-6-4-3-5-7-15/h3-11,14,18-19H,12-13H2,1-2H3/b22-21+
InChIKeyUSZYVLADXAFZMH-QURGRASLSA-N
MW322.42 g/mol
LogP3.53
Rot. Bonds6

About 4-[(2,4-dimethyl-3H-1,2,4-triazol-3-yl)diazenyl]-N-(2-phenylethyl)aniline

4-[(2,4-dimethyl-3H-1,2,4-triazol-3-yl)diazenyl]-N-(2-phenylethyl)aniline (PubChem CID 57351097) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is 4-[(2,4-dimethyl-3H-1,2,4-triazol-3-yl)diazenyl]-N-(2-phenylethyl)aniline.

Molecular Properties

Compound Name4-[(2,4-dimethyl-3H-1,2,4-triazol-3-yl)diazenyl]-N-(2-phenylethyl)aniline
PubChem CID57351097
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC Name4-[(2,4-dimethyl-3H-1,2,4-triazol-3-yl)diazenyl]-N-(2-phenylethyl)aniline
SMILESCN1C=NN(C)C1/N=N/c1ccc(NCCc2ccccc2)cc1
InChIInChI=1S/C18H22N6/c1-23-14-20-24(2)18(23)22-21-17-10-8-16(9-11-17)19-13-12-15-6-4-3-5-7-15/h3-11,14,18-19H,12-13H2,1-2H3/b22-21+
InChIKeyUSZYVLADXAFZMH-QURGRASLSA-N
XLogP3.53
TPSA55.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[(2,4-dimethyl-3H-1,2,4-triazol-3-yl)diazenyl]-N-(2-phenylethyl)aniline?
The IUPAC name of 4-[(2,4-dimethyl-3H-1,2,4-triazol-3-yl)diazenyl]-N-(2-phenylethyl)aniline (CID 57351097) is 4-[(2,4-dimethyl-3H-1,2,4-triazol-3-yl)diazenyl]-N-(2-phenylethyl)aniline.
What is the SMILES notation for 4-[(2,4-dimethyl-3H-1,2,4-triazol-3-yl)diazenyl]-N-(2-phenylethyl)aniline?
The canonical SMILES for 4-[(2,4-dimethyl-3H-1,2,4-triazol-3-yl)diazenyl]-N-(2-phenylethyl)aniline is CN1C=NN(C)C1/N=N/c1ccc(NCCc2ccccc2)cc1.
What is the InChIKey of 4-[(2,4-dimethyl-3H-1,2,4-triazol-3-yl)diazenyl]-N-(2-phenylethyl)aniline?
The InChIKey is USZYVLADXAFZMH-QURGRASLSA-N. The full InChI is InChI=1S/C18H22N6/c1-23-14-20-24(2)18(23)22-21-17-10-8-16(9-11-17)19-13-12-15-6-4-3-5-7-15/h3-11,14,18-19H,12-13H2,1-2H3/b22-21+.
What are the key properties of 4-[(2,4-dimethyl-3H-1,2,4-triazol-3-yl)diazenyl]-N-(2-phenylethyl)aniline?
4-[(2,4-dimethyl-3H-1,2,4-triazol-3-yl)diazenyl]-N-(2-phenylethyl)aniline has a molecular weight of 322.42 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethyl-3H-1,2,4-triazol-3-yl)diazenyl]-N-(2-phenylethyl)aniline is sourced from PubChem (CID 57351097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).