N-[(5-iodofuran-2-yl)methyl]-4-(triazol-2-yl)aniline

C13H11IN4O — CID 43789945

IUPACN-[(5-iodofuran-2-yl)methyl]-4-(triazol-2-yl)aniline
SMILESIc1ccc(CNc2ccc(-n3nccn3)cc2)o1
InChIInChI=1S/C13H11IN4O/c14-13-6-5-12(19-13)9-15-10-1-3-11(4-2-10)18-16-7-8-17-18/h1-8,15H,9H2
InChIKeyCLLCXMSQMXJITM-UHFFFAOYSA-N
MW366.16 g/mol
LogP3.08
Rot. Bonds4

About N-[(5-iodofuran-2-yl)methyl]-4-(triazol-2-yl)aniline

N-[(5-iodofuran-2-yl)methyl]-4-(triazol-2-yl)aniline (PubChem CID 43789945) has the molecular formula C13H11IN4O and a molecular weight of 366.16 g/mol. Its IUPAC name is N-[(5-iodofuran-2-yl)methyl]-4-(triazol-2-yl)aniline.

Molecular Properties

Compound NameN-[(5-iodofuran-2-yl)methyl]-4-(triazol-2-yl)aniline
PubChem CID43789945
Molecular FormulaC13H11IN4O
Molecular Weight366.16 g/mol
Exact Mass366.00
IUPAC NameN-[(5-iodofuran-2-yl)methyl]-4-(triazol-2-yl)aniline
SMILESIc1ccc(CNc2ccc(-n3nccn3)cc2)o1
InChIInChI=1S/C13H11IN4O/c14-13-6-5-12(19-13)9-15-10-1-3-11(4-2-10)18-16-7-8-17-18/h1-8,15H,9H2
InChIKeyCLLCXMSQMXJITM-UHFFFAOYSA-N
XLogP3.08
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.16
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(5-iodofuran-2-yl)methyl]-4-(triazol-2-yl)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 N-[(5-iodofuran-2-yl)methyl]-4-(triazol-2-yl)aniline?
The IUPAC name of N-[(5-iodofuran-2-yl)methyl]-4-(triazol-2-yl)aniline (CID 43789945) is N-[(5-iodofuran-2-yl)methyl]-4-(triazol-2-yl)aniline.
What is the SMILES notation for N-[(5-iodofuran-2-yl)methyl]-4-(triazol-2-yl)aniline?
The canonical SMILES for N-[(5-iodofuran-2-yl)methyl]-4-(triazol-2-yl)aniline is Ic1ccc(CNc2ccc(-n3nccn3)cc2)o1.
What is the InChIKey of N-[(5-iodofuran-2-yl)methyl]-4-(triazol-2-yl)aniline?
The InChIKey is CLLCXMSQMXJITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN4O/c14-13-6-5-12(19-13)9-15-10-1-3-11(4-2-10)18-16-7-8-17-18/h1-8,15H,9H2.
What are the key properties of N-[(5-iodofuran-2-yl)methyl]-4-(triazol-2-yl)aniline?
N-[(5-iodofuran-2-yl)methyl]-4-(triazol-2-yl)aniline has a molecular weight of 366.16 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-iodofuran-2-yl)methyl]-4-(triazol-2-yl)aniline is sourced from PubChem (CID 43789945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).