4-[(5-naphthalen-2-yltriazol-1-yl)methyl]aniline

C19H16N4 — CID 82222156

IUPAC4-[(5-naphthalen-2-yltriazol-1-yl)methyl]aniline
SMILESNc1ccc(Cn2nncc2-c2ccc3ccccc3c2)cc1
InChIInChI=1S/C19H16N4/c20-18-9-5-14(6-10-18)13-23-19(12-21-22-23)17-8-7-15-3-1-2-4-16(15)11-17/h1-12H,13,20H2
InChIKeyUHSKCUSMYZMUAY-UHFFFAOYSA-N
MW300.37 g/mol
LogP3.73
Rot. Bonds3

About 4-[(5-naphthalen-2-yltriazol-1-yl)methyl]aniline

4-[(5-naphthalen-2-yltriazol-1-yl)methyl]aniline (PubChem CID 82222156) has the molecular formula C19H16N4 and a molecular weight of 300.37 g/mol. Its IUPAC name is 4-[(5-naphthalen-2-yltriazol-1-yl)methyl]aniline.

Molecular Properties

Compound Name4-[(5-naphthalen-2-yltriazol-1-yl)methyl]aniline
PubChem CID82222156
Molecular FormulaC19H16N4
Molecular Weight300.37 g/mol
Exact Mass300.14
IUPAC Name4-[(5-naphthalen-2-yltriazol-1-yl)methyl]aniline
SMILESNc1ccc(Cn2nncc2-c2ccc3ccccc3c2)cc1
InChIInChI=1S/C19H16N4/c20-18-9-5-14(6-10-18)13-23-19(12-21-22-23)17-8-7-15-3-1-2-4-16(15)11-17/h1-12H,13,20H2
InChIKeyUHSKCUSMYZMUAY-UHFFFAOYSA-N
XLogP3.73
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[(5-naphthalen-2-yltriazol-1-yl)methyl]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 4-[(5-naphthalen-2-yltriazol-1-yl)methyl]aniline?
The IUPAC name of 4-[(5-naphthalen-2-yltriazol-1-yl)methyl]aniline (CID 82222156) is 4-[(5-naphthalen-2-yltriazol-1-yl)methyl]aniline.
What is the SMILES notation for 4-[(5-naphthalen-2-yltriazol-1-yl)methyl]aniline?
The canonical SMILES for 4-[(5-naphthalen-2-yltriazol-1-yl)methyl]aniline is Nc1ccc(Cn2nncc2-c2ccc3ccccc3c2)cc1.
What is the InChIKey of 4-[(5-naphthalen-2-yltriazol-1-yl)methyl]aniline?
The InChIKey is UHSKCUSMYZMUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4/c20-18-9-5-14(6-10-18)13-23-19(12-21-22-23)17-8-7-15-3-1-2-4-16(15)11-17/h1-12H,13,20H2.
What are the key properties of 4-[(5-naphthalen-2-yltriazol-1-yl)methyl]aniline?
4-[(5-naphthalen-2-yltriazol-1-yl)methyl]aniline has a molecular weight of 300.37 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-naphthalen-2-yltriazol-1-yl)methyl]aniline is sourced from PubChem (CID 82222156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).