4-[4-[1-[2-(2-methylphenyl)ethyl]triazol-4-yl]phenyl]aniline

C23H22N4 — CID 51356246

IUPAC4-[4-[1-[2-(2-methylphenyl)ethyl]triazol-4-yl]phenyl]aniline
SMILESCc1ccccc1CCn1cc(-c2ccc(-c3ccc(N)cc3)cc2)nn1
InChIInChI=1S/C23H22N4/c1-17-4-2-3-5-18(17)14-15-27-16-23(25-26-27)21-8-6-19(7-9-21)20-10-12-22(24)13-11-20/h2-13,16H,14-15,24H2,1H3
InChIKeyMVIUPWZTNZFDLX-UHFFFAOYSA-N
MW354.46 g/mol
LogP4.75
Rot. Bonds5

About 4-[4-[1-[2-(2-methylphenyl)ethyl]triazol-4-yl]phenyl]aniline

4-[4-[1-[2-(2-methylphenyl)ethyl]triazol-4-yl]phenyl]aniline (PubChem CID 51356246) has the molecular formula C23H22N4 and a molecular weight of 354.46 g/mol. Its IUPAC name is 4-[4-[1-[2-(2-methylphenyl)ethyl]triazol-4-yl]phenyl]aniline.

Molecular Properties

Compound Name4-[4-[1-[2-(2-methylphenyl)ethyl]triazol-4-yl]phenyl]aniline
PubChem CID51356246
Molecular FormulaC23H22N4
Molecular Weight354.46 g/mol
Exact Mass354.18
IUPAC Name4-[4-[1-[2-(2-methylphenyl)ethyl]triazol-4-yl]phenyl]aniline
SMILESCc1ccccc1CCn1cc(-c2ccc(-c3ccc(N)cc3)cc2)nn1
InChIInChI=1S/C23H22N4/c1-17-4-2-3-5-18(17)14-15-27-16-23(25-26-27)21-8-6-19(7-9-21)20-10-12-22(24)13-11-20/h2-13,16H,14-15,24H2,1H3
InChIKeyMVIUPWZTNZFDLX-UHFFFAOYSA-N
XLogP4.75
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[2-(2-methylphenyl)ethyl]triazol-4-yl]phenyl]aniline?
The IUPAC name of 4-[4-[1-[2-(2-methylphenyl)ethyl]triazol-4-yl]phenyl]aniline (CID 51356246) is 4-[4-[1-[2-(2-methylphenyl)ethyl]triazol-4-yl]phenyl]aniline.
What is the SMILES notation for 4-[4-[1-[2-(2-methylphenyl)ethyl]triazol-4-yl]phenyl]aniline?
The canonical SMILES for 4-[4-[1-[2-(2-methylphenyl)ethyl]triazol-4-yl]phenyl]aniline is Cc1ccccc1CCn1cc(-c2ccc(-c3ccc(N)cc3)cc2)nn1.
What is the InChIKey of 4-[4-[1-[2-(2-methylphenyl)ethyl]triazol-4-yl]phenyl]aniline?
The InChIKey is MVIUPWZTNZFDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4/c1-17-4-2-3-5-18(17)14-15-27-16-23(25-26-27)21-8-6-19(7-9-21)20-10-12-22(24)13-11-20/h2-13,16H,14-15,24H2,1H3.
What are the key properties of 4-[4-[1-[2-(2-methylphenyl)ethyl]triazol-4-yl]phenyl]aniline?
4-[4-[1-[2-(2-methylphenyl)ethyl]triazol-4-yl]phenyl]aniline has a molecular weight of 354.46 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[2-(2-methylphenyl)ethyl]triazol-4-yl]phenyl]aniline is sourced from PubChem (CID 51356246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).