2-[1-(4-tert-butylphenyl)triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline

C24H25N5 — CID 44565195

IUPAC2-[1-(4-tert-butylphenyl)triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline
SMILESCC(C)(C)c1ccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)cc1
InChIInChI=1S/C24H25N5/c1-24(2,3)19-8-10-20(11-9-19)29-17-23(27-28-29)21-6-4-5-7-22(21)26-16-18-12-14-25-15-13-18/h4-15,17,26H,16H2,1-3H3
InChIKeyAJEMKTGHPQLPSM-UHFFFAOYSA-N
MW383.50 g/mol
LogP5.24
Rot. Bonds5

About 2-[1-(4-tert-butylphenyl)triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline

2-[1-(4-tert-butylphenyl)triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline (PubChem CID 44565195) has the molecular formula C24H25N5 and a molecular weight of 383.50 g/mol. Its IUPAC name is 2-[1-(4-tert-butylphenyl)triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline.

Molecular Properties

Compound Name2-[1-(4-tert-butylphenyl)triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline
PubChem CID44565195
Molecular FormulaC24H25N5
Molecular Weight383.50 g/mol
Exact Mass383.21
IUPAC Name2-[1-(4-tert-butylphenyl)triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline
SMILESCC(C)(C)c1ccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)cc1
InChIInChI=1S/C24H25N5/c1-24(2,3)19-8-10-20(11-9-19)29-17-23(27-28-29)21-6-4-5-7-22(21)26-16-18-12-14-25-15-13-18/h4-15,17,26H,16H2,1-3H3
InChIKeyAJEMKTGHPQLPSM-UHFFFAOYSA-N
XLogP5.24
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.50
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-(4-tert-butylphenyl)triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-tert-butylphenyl)triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline?
The IUPAC name of 2-[1-(4-tert-butylphenyl)triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline (CID 44565195) is 2-[1-(4-tert-butylphenyl)triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline.
What is the SMILES notation for 2-[1-(4-tert-butylphenyl)triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline?
The canonical SMILES for 2-[1-(4-tert-butylphenyl)triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline is CC(C)(C)c1ccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)cc1.
What is the InChIKey of 2-[1-(4-tert-butylphenyl)triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline?
The InChIKey is AJEMKTGHPQLPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5/c1-24(2,3)19-8-10-20(11-9-19)29-17-23(27-28-29)21-6-4-5-7-22(21)26-16-18-12-14-25-15-13-18/h4-15,17,26H,16H2,1-3H3.
What are the key properties of 2-[1-(4-tert-butylphenyl)triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline?
2-[1-(4-tert-butylphenyl)triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline has a molecular weight of 383.50 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-tert-butylphenyl)triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline is sourced from PubChem (CID 44565195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).