2-(5-bromo-2-methyltriazol-4-yl)acetaldehyde

C5H6BrN3O — CID 170348063

IUPAC2-(5-bromo-2-methyltriazol-4-yl)acetaldehyde
SMILESCn1nc(Br)c(CC=O)n1
InChIInChI=1S/C5H6BrN3O/c1-9-7-4(2-3-10)5(6)8-9/h3H,2H2,1H3
InChIKeyHVBXCEHAKXGPOH-UHFFFAOYSA-N
MW204.03 g/mol
LogP0.32
Rot. Bonds2

About 2-(5-bromo-2-methyltriazol-4-yl)acetaldehyde

2-(5-bromo-2-methyltriazol-4-yl)acetaldehyde (PubChem CID 170348063) has the molecular formula C5H6BrN3O and a molecular weight of 204.03 g/mol. Its IUPAC name is 2-(5-bromo-2-methyltriazol-4-yl)acetaldehyde.

Molecular Properties

Compound Name2-(5-bromo-2-methyltriazol-4-yl)acetaldehyde
PubChem CID170348063
Molecular FormulaC5H6BrN3O
Molecular Weight204.03 g/mol
Exact Mass202.97
IUPAC Name2-(5-bromo-2-methyltriazol-4-yl)acetaldehyde
SMILESCn1nc(Br)c(CC=O)n1
InChIInChI=1S/C5H6BrN3O/c1-9-7-4(2-3-10)5(6)8-9/h3H,2H2,1H3
InChIKeyHVBXCEHAKXGPOH-UHFFFAOYSA-N
XLogP0.32
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.03
LogP ≤ 50.32
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

4-bromo-5-ethyl-2-methyltriazole
CID 175500101
4-bromo-5-(bromomethyl)-2-methyltriazole
CID 59138043
4-bromo-5-(chloromethyl)-2-methyltriazole
CID 155858661
(5-bromo-2-methyltriazol-4-yl)methanol
CID 129116608
1-(5-bromo-2-methyltriazol-4-yl)-N-methylmethanamine
CID 164903023
[5-(aminomethyl)-2-methyltriazol-4-yl]methanamine
CID 118390995
5-bromo-2-methyltriazole-4-sulfonyl chloride
CID 155819637
2-(4-bromo-1,5-dimethylpyrazol-3-yl)ethyl formate
CID 90049415
2-(1-bromoimidazo[1,5-a]pyridin-5-yl)acetaldehyde
CID 83898374
2-(6-bromo-3-methylbenzimidazol-4-yl)acetaldehyde
CID 83900622
2-(2-bromo-3-pyridinyl)acetaldehyde
CID 58138967
2-(6-bromo-3-fluoro-2-pyridinyl)acetaldehyde
CID 87587853

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methyltriazol-4-yl)acetaldehyde?
The IUPAC name of 2-(5-bromo-2-methyltriazol-4-yl)acetaldehyde (CID 170348063) is 2-(5-bromo-2-methyltriazol-4-yl)acetaldehyde.
What is the SMILES notation for 2-(5-bromo-2-methyltriazol-4-yl)acetaldehyde?
The canonical SMILES for 2-(5-bromo-2-methyltriazol-4-yl)acetaldehyde is Cn1nc(Br)c(CC=O)n1.
What is the InChIKey of 2-(5-bromo-2-methyltriazol-4-yl)acetaldehyde?
The InChIKey is HVBXCEHAKXGPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BrN3O/c1-9-7-4(2-3-10)5(6)8-9/h3H,2H2,1H3.
What are the key properties of 2-(5-bromo-2-methyltriazol-4-yl)acetaldehyde?
2-(5-bromo-2-methyltriazol-4-yl)acetaldehyde has a molecular weight of 204.03 g/mol, XLogP of 0.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methyltriazol-4-yl)acetaldehyde is sourced from PubChem (CID 170348063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).