4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline

C15H15N5O — CID 43839997

IUPAC4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline
SMILESCOc1ccc(NCc2nc(-c3ccncc3)n[nH]2)cc1
InChIInChI=1S/C15H15N5O/c1-21-13-4-2-12(3-5-13)17-10-14-18-15(20-19-14)11-6-8-16-9-7-11/h2-9,17H,10H2,1H3,(H,18,19,20)
InChIKeySDUVNAYDFAOYGC-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.49
Rot. Bonds5

About 4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline

4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline (PubChem CID 43839997) has the molecular formula C15H15N5O and a molecular weight of 281.32 g/mol. Its IUPAC name is 4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline
PubChem CID43839997
Molecular FormulaC15H15N5O
Molecular Weight281.32 g/mol
Exact Mass281.13
IUPAC Name4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline
SMILESCOc1ccc(NCc2nc(-c3ccncc3)n[nH]2)cc1
InChIInChI=1S/C15H15N5O/c1-21-13-4-2-12(3-5-13)17-10-14-18-15(20-19-14)11-6-8-16-9-7-11/h2-9,17H,10H2,1H3,(H,18,19,20)
InChIKeySDUVNAYDFAOYGC-UHFFFAOYSA-N
XLogP2.49
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-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-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline?
The IUPAC name of 4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline (CID 43839997) is 4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline.
What is the SMILES notation for 4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline?
The canonical SMILES for 4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline is COc1ccc(NCc2nc(-c3ccncc3)n[nH]2)cc1.
What is the InChIKey of 4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline?
The InChIKey is SDUVNAYDFAOYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O/c1-21-13-4-2-12(3-5-13)17-10-14-18-15(20-19-14)11-6-8-16-9-7-11/h2-9,17H,10H2,1H3,(H,18,19,20).
What are the key properties of 4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline?
4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline has a molecular weight of 281.32 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline is sourced from PubChem (CID 43839997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).