N-[(3-bromofuran-2-yl)methyl]-2-(triazol-1-yl)aniline

C13H11BrN4O — CID 106885128

IUPACN-[(3-bromofuran-2-yl)methyl]-2-(triazol-1-yl)aniline
SMILESBrc1ccoc1CNc1ccccc1-n1ccnn1
InChIInChI=1S/C13H11BrN4O/c14-10-5-8-19-13(10)9-15-11-3-1-2-4-12(11)18-7-6-16-17-18/h1-8,15H,9H2
InChIKeyQYLKJYXJLRVBNX-UHFFFAOYSA-N
MW319.16 g/mol
LogP3.23
Rot. Bonds4

About N-[(3-bromofuran-2-yl)methyl]-2-(triazol-1-yl)aniline

N-[(3-bromofuran-2-yl)methyl]-2-(triazol-1-yl)aniline (PubChem CID 106885128) has the molecular formula C13H11BrN4O and a molecular weight of 319.16 g/mol. Its IUPAC name is N-[(3-bromofuran-2-yl)methyl]-2-(triazol-1-yl)aniline.

Molecular Properties

Compound NameN-[(3-bromofuran-2-yl)methyl]-2-(triazol-1-yl)aniline
PubChem CID106885128
Molecular FormulaC13H11BrN4O
Molecular Weight319.16 g/mol
Exact Mass318.01
IUPAC NameN-[(3-bromofuran-2-yl)methyl]-2-(triazol-1-yl)aniline
SMILESBrc1ccoc1CNc1ccccc1-n1ccnn1
InChIInChI=1S/C13H11BrN4O/c14-10-5-8-19-13(10)9-15-11-3-1-2-4-12(11)18-7-6-16-17-18/h1-8,15H,9H2
InChIKeyQYLKJYXJLRVBNX-UHFFFAOYSA-N
XLogP3.23
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromofuran-2-yl)methyl]-2-(triazol-1-yl)aniline?
The IUPAC name of N-[(3-bromofuran-2-yl)methyl]-2-(triazol-1-yl)aniline (CID 106885128) is N-[(3-bromofuran-2-yl)methyl]-2-(triazol-1-yl)aniline.
What is the SMILES notation for N-[(3-bromofuran-2-yl)methyl]-2-(triazol-1-yl)aniline?
The canonical SMILES for N-[(3-bromofuran-2-yl)methyl]-2-(triazol-1-yl)aniline is Brc1ccoc1CNc1ccccc1-n1ccnn1.
What is the InChIKey of N-[(3-bromofuran-2-yl)methyl]-2-(triazol-1-yl)aniline?
The InChIKey is QYLKJYXJLRVBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O/c14-10-5-8-19-13(10)9-15-11-3-1-2-4-12(11)18-7-6-16-17-18/h1-8,15H,9H2.
What are the key properties of N-[(3-bromofuran-2-yl)methyl]-2-(triazol-1-yl)aniline?
N-[(3-bromofuran-2-yl)methyl]-2-(triazol-1-yl)aniline has a molecular weight of 319.16 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromofuran-2-yl)methyl]-2-(triazol-1-yl)aniline is sourced from PubChem (CID 106885128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).