N-[(5-nitrofuran-2-yl)methyl]-2-(triazol-1-yl)aniline

C13H11N5O3 — CID 43779540

IUPACN-[(5-nitrofuran-2-yl)methyl]-2-(triazol-1-yl)aniline
SMILESO=[N+]([O-])c1ccc(CNc2ccccc2-n2ccnn2)o1
InChIInChI=1S/C13H11N5O3/c19-18(20)13-6-5-10(21-13)9-14-11-3-1-2-4-12(11)17-8-7-15-16-17/h1-8,14H,9H2
InChIKeySJOUUJHOLKPFKB-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.38
Rot. Bonds5

About N-[(5-nitrofuran-2-yl)methyl]-2-(triazol-1-yl)aniline

N-[(5-nitrofuran-2-yl)methyl]-2-(triazol-1-yl)aniline (PubChem CID 43779540) has the molecular formula C13H11N5O3 and a molecular weight of 285.26 g/mol. Its IUPAC name is N-[(5-nitrofuran-2-yl)methyl]-2-(triazol-1-yl)aniline.

Molecular Properties

Compound NameN-[(5-nitrofuran-2-yl)methyl]-2-(triazol-1-yl)aniline
PubChem CID43779540
Molecular FormulaC13H11N5O3
Molecular Weight285.26 g/mol
Exact Mass285.09
IUPAC NameN-[(5-nitrofuran-2-yl)methyl]-2-(triazol-1-yl)aniline
SMILESO=[N+]([O-])c1ccc(CNc2ccccc2-n2ccnn2)o1
InChIInChI=1S/C13H11N5O3/c19-18(20)13-6-5-10(21-13)9-14-11-3-1-2-4-12(11)17-8-7-15-16-17/h1-8,14H,9H2
InChIKeySJOUUJHOLKPFKB-UHFFFAOYSA-N
XLogP2.38
TPSA99.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-nitrofuran-2-yl)methyl]-2-(triazol-1-yl)aniline?
The IUPAC name of N-[(5-nitrofuran-2-yl)methyl]-2-(triazol-1-yl)aniline (CID 43779540) is N-[(5-nitrofuran-2-yl)methyl]-2-(triazol-1-yl)aniline.
What is the SMILES notation for N-[(5-nitrofuran-2-yl)methyl]-2-(triazol-1-yl)aniline?
The canonical SMILES for N-[(5-nitrofuran-2-yl)methyl]-2-(triazol-1-yl)aniline is O=[N+]([O-])c1ccc(CNc2ccccc2-n2ccnn2)o1.
What is the InChIKey of N-[(5-nitrofuran-2-yl)methyl]-2-(triazol-1-yl)aniline?
The InChIKey is SJOUUJHOLKPFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3/c19-18(20)13-6-5-10(21-13)9-14-11-3-1-2-4-12(11)17-8-7-15-16-17/h1-8,14H,9H2.
What are the key properties of N-[(5-nitrofuran-2-yl)methyl]-2-(triazol-1-yl)aniline?
N-[(5-nitrofuran-2-yl)methyl]-2-(triazol-1-yl)aniline has a molecular weight of 285.26 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-nitrofuran-2-yl)methyl]-2-(triazol-1-yl)aniline is sourced from PubChem (CID 43779540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).