4-bromo-5-(3-bromobutyl)-1-methyltriazole

C7H11Br2N3 — CID 106463580

IUPAC4-bromo-5-(3-bromobutyl)-1-methyltriazole
SMILESCC(Br)CCc1c(Br)nnn1C
InChIInChI=1S/C7H11Br2N3/c1-5(8)3-4-6-7(9)10-11-12(6)2/h5H,3-4H2,1-2H3
InChIKeyCZIJPURGLAOKBD-UHFFFAOYSA-N
MW296.99 g/mol
LogP2.29
Rot. Bonds3

About 4-bromo-5-(3-bromobutyl)-1-methyltriazole

4-bromo-5-(3-bromobutyl)-1-methyltriazole (PubChem CID 106463580) has the molecular formula C7H11Br2N3 and a molecular weight of 296.99 g/mol. Its IUPAC name is 4-bromo-5-(3-bromobutyl)-1-methyltriazole.

Molecular Properties

Compound Name4-bromo-5-(3-bromobutyl)-1-methyltriazole
PubChem CID106463580
Molecular FormulaC7H11Br2N3
Molecular Weight296.99 g/mol
Exact Mass294.93
IUPAC Name4-bromo-5-(3-bromobutyl)-1-methyltriazole
SMILESCC(Br)CCc1c(Br)nnn1C
InChIInChI=1S/C7H11Br2N3/c1-5(8)3-4-6-7(9)10-11-12(6)2/h5H,3-4H2,1-2H3
InChIKeyCZIJPURGLAOKBD-UHFFFAOYSA-N
XLogP2.29
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.99
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-(3-bromo-4-methylpentyl)-1-methyltriazole
CID 106463586
1-(5-bromo-3-methyltriazol-4-yl)-4-methylpentan-3-amine
CID 106463477
1-(5-bromo-3-methyltriazol-4-yl)-N-methylpentan-3-amine
CID 106463502
3-(5-bromo-3-methyltriazol-4-yl)propan-1-amine
CID 84786450
1-(5-bromo-3-methyltriazol-4-yl)-N-propylpentan-3-amine
CID 106463504
3-(5-bromo-3-methyltriazol-4-yl)-N-propylpropan-1-amine
CID 106463483
2-(5-bromo-3-methyltriazol-4-yl)acetic acid
CID 84787238
1,4-dimethyl-5-(3-methylpentyl)triazole;ethane
CID 177341764
4-bromo-5-(3-bromobutyl)-1-(2-methoxyethyl)pyrazole
CID 114665364
5-(3-bromobutyl)-1-methylpyrazole
CID 64509819
1-(5-bromo-3-methyltriazol-4-yl)-2-propan-2-ylsulfanylethanone
CID 106461572
2-(3-bromobutyl)-1-propylimidazole
CID 64508695

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(3-bromobutyl)-1-methyltriazole?
The IUPAC name of 4-bromo-5-(3-bromobutyl)-1-methyltriazole (CID 106463580) is 4-bromo-5-(3-bromobutyl)-1-methyltriazole.
What is the SMILES notation for 4-bromo-5-(3-bromobutyl)-1-methyltriazole?
The canonical SMILES for 4-bromo-5-(3-bromobutyl)-1-methyltriazole is CC(Br)CCc1c(Br)nnn1C.
What is the InChIKey of 4-bromo-5-(3-bromobutyl)-1-methyltriazole?
The InChIKey is CZIJPURGLAOKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11Br2N3/c1-5(8)3-4-6-7(9)10-11-12(6)2/h5H,3-4H2,1-2H3.
What are the key properties of 4-bromo-5-(3-bromobutyl)-1-methyltriazole?
4-bromo-5-(3-bromobutyl)-1-methyltriazole has a molecular weight of 296.99 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(3-bromobutyl)-1-methyltriazole is sourced from PubChem (CID 106463580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).