4-bromo-5-[(E)-4-bromobut-1-enyl]-1-methyltriazole

C7H9Br2N3 — CID 106463866

IUPAC4-bromo-5-[(E)-4-bromobut-1-enyl]-1-methyltriazole
SMILESCn1nnc(Br)c1/C=C/CCBr
InChIInChI=1S/C7H9Br2N3/c1-12-6(4-2-3-5-8)7(9)10-11-12/h2,4H,3,5H2,1H3/b4-2+
InChIKeyFLTAXOJGNVDKHD-DUXPYHPUSA-N
MW294.98 g/mol
LogP2.38
Rot. Bonds3

About 4-bromo-5-[(E)-4-bromobut-1-enyl]-1-methyltriazole

4-bromo-5-[(E)-4-bromobut-1-enyl]-1-methyltriazole (PubChem CID 106463866) has the molecular formula C7H9Br2N3 and a molecular weight of 294.98 g/mol. Its IUPAC name is 4-bromo-5-[(E)-4-bromobut-1-enyl]-1-methyltriazole.

Molecular Properties

Compound Name4-bromo-5-[(E)-4-bromobut-1-enyl]-1-methyltriazole
PubChem CID106463866
Molecular FormulaC7H9Br2N3
Molecular Weight294.98 g/mol
Exact Mass292.92
IUPAC Name4-bromo-5-[(E)-4-bromobut-1-enyl]-1-methyltriazole
SMILESCn1nnc(Br)c1/C=C/CCBr
InChIInChI=1S/C7H9Br2N3/c1-12-6(4-2-3-5-8)7(9)10-11-12/h2,4H,3,5H2,1H3/b4-2+
InChIKeyFLTAXOJGNVDKHD-DUXPYHPUSA-N
XLogP2.38
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.98
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-5-[(E)-4-bromobut-1-enyl]-1-methyltriazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-5-[(E)-4-chlorobut-1-enyl]-1-methyltriazole
CID 106463865
(E)-4-(5-bromo-3-methyltriazol-4-yl)-2-oxobut-3-enoic acid
CID 130586334
4-bromo-5-(3-bromobutyl)-1-methyltriazole
CID 106463580
4-(5-bromo-3-methyltriazol-4-yl)pent-3-en-1-amine
CID 106463869
5-[(E)-4-bromobut-1-enyl]-4-methoxy-1-propan-2-ylpyrazole
CID 114666164
3-(5-bromo-3-methyltriazol-4-yl)-N-methylprop-2-yn-1-amine
CID 106463142
2-bromo-5-[(E)-4-bromobut-1-enyl]thiophene
CID 82094488
2-(5-bromo-3-methyltriazol-4-yl)acetic acid
CID 84787238
3-(5-bromo-3-methyltriazol-4-yl)propan-1-amine
CID 84786450
3-(5-bromo-3-methyltriazol-4-yl)-N-ethylprop-2-yn-1-amine
CID 106463137
5-bromo-3-methyltriazole-4-carbothioamide
CID 130586367
5-bromo-N-(4-bromopentan-2-yl)-3-methyltriazole-4-sulfonamide
CID 106468465

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(E)-4-bromobut-1-enyl]-1-methyltriazole?
The IUPAC name of 4-bromo-5-[(E)-4-bromobut-1-enyl]-1-methyltriazole (CID 106463866) is 4-bromo-5-[(E)-4-bromobut-1-enyl]-1-methyltriazole.
What is the SMILES notation for 4-bromo-5-[(E)-4-bromobut-1-enyl]-1-methyltriazole?
The canonical SMILES for 4-bromo-5-[(E)-4-bromobut-1-enyl]-1-methyltriazole is Cn1nnc(Br)c1/C=C/CCBr.
What is the InChIKey of 4-bromo-5-[(E)-4-bromobut-1-enyl]-1-methyltriazole?
The InChIKey is FLTAXOJGNVDKHD-DUXPYHPUSA-N. The full InChI is InChI=1S/C7H9Br2N3/c1-12-6(4-2-3-5-8)7(9)10-11-12/h2,4H,3,5H2,1H3/b4-2+.
What are the key properties of 4-bromo-5-[(E)-4-bromobut-1-enyl]-1-methyltriazole?
4-bromo-5-[(E)-4-bromobut-1-enyl]-1-methyltriazole has a molecular weight of 294.98 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(E)-4-bromobut-1-enyl]-1-methyltriazole is sourced from PubChem (CID 106463866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).