3-[2,2-dipyridin-3-yl-1-(triazol-1-yl)ethyl]aniline

C20H18N6 — CID 67987247

IUPAC3-[2,2-dipyridin-3-yl-1-(triazol-1-yl)ethyl]aniline
SMILESNc1cccc(C(C(c2cccnc2)c2cccnc2)n2ccnn2)c1
InChIInChI=1S/C20H18N6/c21-18-7-1-4-15(12-18)20(26-11-10-24-25-26)19(16-5-2-8-22-13-16)17-6-3-9-23-14-17/h1-14,19-20H,21H2
InChIKeyDZGCJIMRUCTLHK-UHFFFAOYSA-N
MW342.41 g/mol
LogP3.07
Rot. Bonds5

About 3-[2,2-dipyridin-3-yl-1-(triazol-1-yl)ethyl]aniline

3-[2,2-dipyridin-3-yl-1-(triazol-1-yl)ethyl]aniline (PubChem CID 67987247) has the molecular formula C20H18N6 and a molecular weight of 342.41 g/mol. Its IUPAC name is 3-[2,2-dipyridin-3-yl-1-(triazol-1-yl)ethyl]aniline.

Molecular Properties

Compound Name3-[2,2-dipyridin-3-yl-1-(triazol-1-yl)ethyl]aniline
PubChem CID67987247
Molecular FormulaC20H18N6
Molecular Weight342.41 g/mol
Exact Mass342.16
IUPAC Name3-[2,2-dipyridin-3-yl-1-(triazol-1-yl)ethyl]aniline
SMILESNc1cccc(C(C(c2cccnc2)c2cccnc2)n2ccnn2)c1
InChIInChI=1S/C20H18N6/c21-18-7-1-4-15(12-18)20(26-11-10-24-25-26)19(16-5-2-8-22-13-16)17-6-3-9-23-14-17/h1-14,19-20H,21H2
InChIKeyDZGCJIMRUCTLHK-UHFFFAOYSA-N
XLogP3.07
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2,2-dipyridin-3-yl-1-(triazol-1-yl)ethyl]aniline with MolForge

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

Launch Full Analysis

Related Compounds

N-[pyridin-3-yl(triazol-1-yl)methyl]acetamide
CID 91555217
2-phenyl-1,1-dipyridin-3-yl-2-(triazol-1-yl)ethanol
CID 66962339
3-(1-pyridin-3-ylethoxy)aniline
CID 82036967
(3-aminophenyl)-pyrazin-2-ylmethanol
CID 106695903
6-[2-(6-amino-2-pyridinyl)-1,2-dipyridin-3-ylethyl]pyridin-2-amine
CID 11639243
3-(1-morpholin-4-yl-2,2-dipyridin-3-ylethyl)benzonitrile
CID 57425770
4-[1-(3-chlorophenyl)-2,2-dipyridin-3-ylethyl]morpholine
CID 66962797
amino(pyridin-3-yl)methanethiol
CID 116939546
3-pyridin-3-ylaniline;dihydrochloride
CID 21146183
1-(3-bromophenyl)-2,2-dipyridin-3-ylethanamine
CID 57425763
(1S,2R)-1-phenyl-1-pyridin-2-yl-2-pyridin-3-yl-2-(triazol-1-yl)ethanol
CID 67978270
(1S,2S)-1,2-dipyridin-3-ylethane-1,2-diamine
CID 30682697

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dipyridin-3-yl-1-(triazol-1-yl)ethyl]aniline?
The IUPAC name of 3-[2,2-dipyridin-3-yl-1-(triazol-1-yl)ethyl]aniline (CID 67987247) is 3-[2,2-dipyridin-3-yl-1-(triazol-1-yl)ethyl]aniline.
What is the SMILES notation for 3-[2,2-dipyridin-3-yl-1-(triazol-1-yl)ethyl]aniline?
The canonical SMILES for 3-[2,2-dipyridin-3-yl-1-(triazol-1-yl)ethyl]aniline is Nc1cccc(C(C(c2cccnc2)c2cccnc2)n2ccnn2)c1.
What is the InChIKey of 3-[2,2-dipyridin-3-yl-1-(triazol-1-yl)ethyl]aniline?
The InChIKey is DZGCJIMRUCTLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6/c21-18-7-1-4-15(12-18)20(26-11-10-24-25-26)19(16-5-2-8-22-13-16)17-6-3-9-23-14-17/h1-14,19-20H,21H2.
What are the key properties of 3-[2,2-dipyridin-3-yl-1-(triazol-1-yl)ethyl]aniline?
3-[2,2-dipyridin-3-yl-1-(triazol-1-yl)ethyl]aniline has a molecular weight of 342.41 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-dipyridin-3-yl-1-(triazol-1-yl)ethyl]aniline is sourced from PubChem (CID 67987247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).