3-(5-bromo-3-methyltriazol-4-yl)benzaldehyde

C10H8BrN3O — CID 106463235

IUPAC3-(5-bromo-3-methyltriazol-4-yl)benzaldehyde
SMILESCn1nnc(Br)c1-c1cccc(C=O)c1
InChIInChI=1S/C10H8BrN3O/c1-14-9(10(11)12-13-14)8-4-2-3-7(5-8)6-15/h2-6H,1H3
InChIKeyKKYQJDPUYGHVDR-UHFFFAOYSA-N
MW266.10 g/mol
LogP2.06
Rot. Bonds2

About 3-(5-bromo-3-methyltriazol-4-yl)benzaldehyde

3-(5-bromo-3-methyltriazol-4-yl)benzaldehyde (PubChem CID 106463235) has the molecular formula C10H8BrN3O and a molecular weight of 266.10 g/mol. Its IUPAC name is 3-(5-bromo-3-methyltriazol-4-yl)benzaldehyde.

Molecular Properties

Compound Name3-(5-bromo-3-methyltriazol-4-yl)benzaldehyde
PubChem CID106463235
Molecular FormulaC10H8BrN3O
Molecular Weight266.10 g/mol
Exact Mass264.99
IUPAC Name3-(5-bromo-3-methyltriazol-4-yl)benzaldehyde
SMILESCn1nnc(Br)c1-c1cccc(C=O)c1
InChIInChI=1S/C10H8BrN3O/c1-14-9(10(11)12-13-14)8-4-2-3-7(5-8)6-15/h2-6H,1H3
InChIKeyKKYQJDPUYGHVDR-UHFFFAOYSA-N
XLogP2.06
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.10
LogP ≤ 52.06
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

5-(5-bromo-3-methyltriazol-4-yl)pyridine-3-carbaldehyde
CID 106463237
[4-(5-bromo-3-methyltriazol-4-yl)phenyl]methanamine
CID 106463197
3-(1-methylpyrazol-3-yl)benzaldehyde
CID 10511755
3-(1-methyl-1,2,4-triazol-3-yl)benzaldehyde
CID 163359544
5-(5-bromo-3-methyltriazol-4-yl)-2-methoxyaniline
CID 106463208
[5-(3-bromophenyl)-1-methyltriazol-4-yl]methanamine
CID 82207882
5-(3-bromophenyl)-1-methyltriazole-4-carbonitrile
CID 82207681
benzene-1,3-dicarbaldehyde;ethane
CID 91375977
3-bromobenzaldehyde;ethane
CID 91121301
3-(3-propyltriazol-4-yl)benzaldehyde
CID 114689705
3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzaldehyde
CID 166557395
3-pyrimidin-2-ylbenzaldehyde
CID 22630818

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-methyltriazol-4-yl)benzaldehyde?
The IUPAC name of 3-(5-bromo-3-methyltriazol-4-yl)benzaldehyde (CID 106463235) is 3-(5-bromo-3-methyltriazol-4-yl)benzaldehyde.
What is the SMILES notation for 3-(5-bromo-3-methyltriazol-4-yl)benzaldehyde?
The canonical SMILES for 3-(5-bromo-3-methyltriazol-4-yl)benzaldehyde is Cn1nnc(Br)c1-c1cccc(C=O)c1.
What is the InChIKey of 3-(5-bromo-3-methyltriazol-4-yl)benzaldehyde?
The InChIKey is KKYQJDPUYGHVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O/c1-14-9(10(11)12-13-14)8-4-2-3-7(5-8)6-15/h2-6H,1H3.
What are the key properties of 3-(5-bromo-3-methyltriazol-4-yl)benzaldehyde?
3-(5-bromo-3-methyltriazol-4-yl)benzaldehyde has a molecular weight of 266.10 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-methyltriazol-4-yl)benzaldehyde is sourced from PubChem (CID 106463235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).