5-[4-(3-bromo-1,2,4-triazol-1-yl)phenyl]furan-2-carbaldehyde

C13H8BrN3O2 — CID 169333546

IUPAC5-[4-(3-bromo-1,2,4-triazol-1-yl)phenyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc(-n3cnc(Br)n3)cc2)o1
InChIInChI=1S/C13H8BrN3O2/c14-13-15-8-17(16-13)10-3-1-9(2-4-10)12-6-5-11(7-18)19-12/h1-8H
InChIKeyIVNLRASEZBEMQP-UHFFFAOYSA-N
MW318.13 g/mol
LogP3.10
Rot. Bonds3

About 5-[4-(3-bromo-1,2,4-triazol-1-yl)phenyl]furan-2-carbaldehyde

5-[4-(3-bromo-1,2,4-triazol-1-yl)phenyl]furan-2-carbaldehyde (PubChem CID 169333546) has the molecular formula C13H8BrN3O2 and a molecular weight of 318.13 g/mol. Its IUPAC name is 5-[4-(3-bromo-1,2,4-triazol-1-yl)phenyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[4-(3-bromo-1,2,4-triazol-1-yl)phenyl]furan-2-carbaldehyde
PubChem CID169333546
Molecular FormulaC13H8BrN3O2
Molecular Weight318.13 g/mol
Exact Mass316.98
IUPAC Name5-[4-(3-bromo-1,2,4-triazol-1-yl)phenyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc(-n3cnc(Br)n3)cc2)o1
InChIInChI=1S/C13H8BrN3O2/c14-13-15-8-17(16-13)10-3-1-9(2-4-10)12-6-5-11(7-18)19-12/h1-8H
InChIKeyIVNLRASEZBEMQP-UHFFFAOYSA-N
XLogP3.10
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.13
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-bromo-1,2,4-triazol-1-yl)phenyl]furan-2-carbaldehyde?
The IUPAC name of 5-[4-(3-bromo-1,2,4-triazol-1-yl)phenyl]furan-2-carbaldehyde (CID 169333546) is 5-[4-(3-bromo-1,2,4-triazol-1-yl)phenyl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[4-(3-bromo-1,2,4-triazol-1-yl)phenyl]furan-2-carbaldehyde?
The canonical SMILES for 5-[4-(3-bromo-1,2,4-triazol-1-yl)phenyl]furan-2-carbaldehyde is O=Cc1ccc(-c2ccc(-n3cnc(Br)n3)cc2)o1.
What is the InChIKey of 5-[4-(3-bromo-1,2,4-triazol-1-yl)phenyl]furan-2-carbaldehyde?
The InChIKey is IVNLRASEZBEMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN3O2/c14-13-15-8-17(16-13)10-3-1-9(2-4-10)12-6-5-11(7-18)19-12/h1-8H.
What are the key properties of 5-[4-(3-bromo-1,2,4-triazol-1-yl)phenyl]furan-2-carbaldehyde?
5-[4-(3-bromo-1,2,4-triazol-1-yl)phenyl]furan-2-carbaldehyde has a molecular weight of 318.13 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-bromo-1,2,4-triazol-1-yl)phenyl]furan-2-carbaldehyde is sourced from PubChem (CID 169333546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).