4-[(2-bromophenyl)methyl]-1,2,4-triazole-3-carbaldehyde

C10H8BrN3O — CID 83902418

IUPAC4-[(2-bromophenyl)methyl]-1,2,4-triazole-3-carbaldehyde
SMILESO=Cc1nncn1Cc1ccccc1Br
InChIInChI=1S/C10H8BrN3O/c11-9-4-2-1-3-8(9)5-14-7-12-13-10(14)6-15/h1-4,6-7H,5H2
InChIKeyCSRQYOSNTZHEJU-UHFFFAOYSA-N
MW266.10 g/mol
LogP1.90
Rot. Bonds3

About 4-[(2-bromophenyl)methyl]-1,2,4-triazole-3-carbaldehyde

4-[(2-bromophenyl)methyl]-1,2,4-triazole-3-carbaldehyde (PubChem CID 83902418) has the molecular formula C10H8BrN3O and a molecular weight of 266.10 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methyl]-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name4-[(2-bromophenyl)methyl]-1,2,4-triazole-3-carbaldehyde
PubChem CID83902418
Molecular FormulaC10H8BrN3O
Molecular Weight266.10 g/mol
Exact Mass264.99
IUPAC Name4-[(2-bromophenyl)methyl]-1,2,4-triazole-3-carbaldehyde
SMILESO=Cc1nncn1Cc1ccccc1Br
InChIInChI=1S/C10H8BrN3O/c11-9-4-2-1-3-8(9)5-14-7-12-13-10(14)6-15/h1-4,6-7H,5H2
InChIKeyCSRQYOSNTZHEJU-UHFFFAOYSA-N
XLogP1.90
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.10
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromophenyl)-4-methyl-4H-1,2,4-triazole
CID 26316547
1-[(4-Bromophenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 51109149
4-benzyl-4H-1,2,4-triazole-3-carbaldehyde
CID 83383320
4-[(1R)-1-(4-fluorophenyl)ethyl]-1,2,4-triazole-3-carbaldehyde
CID 118230761
4-[1-(4-Fluorophenyl)ethyl]-1,2,4-triazole-3-carbaldehyde
CID 123593332
1-[(2-Fluorophenyl)methyl]-1,2,4-triazole-3-carbaldehyde
CID 168951834
[2-[(2-Bromo-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methanol
CID 65648514
[2-[(2-Bromo-5-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methanol
CID 65649366
Methyl 1-[(2-bromo-5-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 72017927
1-(2-bromo-6-fluorophenyl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 75441120
Methyl 1-[(2-bromo-4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78925181
[2-[(2-Bromo-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methanol
CID 81514961

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)methyl]-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 4-[(2-bromophenyl)methyl]-1,2,4-triazole-3-carbaldehyde (CID 83902418) is 4-[(2-bromophenyl)methyl]-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 4-[(2-bromophenyl)methyl]-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 4-[(2-bromophenyl)methyl]-1,2,4-triazole-3-carbaldehyde is O=Cc1nncn1Cc1ccccc1Br.
What is the InChIKey of 4-[(2-bromophenyl)methyl]-1,2,4-triazole-3-carbaldehyde?
The InChIKey is CSRQYOSNTZHEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O/c11-9-4-2-1-3-8(9)5-14-7-12-13-10(14)6-15/h1-4,6-7H,5H2.
What are the key properties of 4-[(2-bromophenyl)methyl]-1,2,4-triazole-3-carbaldehyde?
4-[(2-bromophenyl)methyl]-1,2,4-triazole-3-carbaldehyde has a molecular weight of 266.10 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)methyl]-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 83902418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).