1-(3-bromo-4-fluorophenyl)-4-(bromomethyl)triazole

C9H6Br2FN3 — CID 104781639

IUPAC1-(3-bromo-4-fluorophenyl)-4-(bromomethyl)triazole
SMILESFc1ccc(-n2cc(CBr)nn2)cc1Br
InChIInChI=1S/C9H6Br2FN3/c10-4-6-5-15(14-13-6)7-1-2-9(12)8(11)3-7/h1-3,5H,4H2
InChIKeyQOGIMEHHMUTVFA-UHFFFAOYSA-N
MW334.97 g/mol
LogP3.06
Rot. Bonds2

About 1-(3-bromo-4-fluorophenyl)-4-(bromomethyl)triazole

1-(3-bromo-4-fluorophenyl)-4-(bromomethyl)triazole (PubChem CID 104781639) has the molecular formula C9H6Br2FN3 and a molecular weight of 334.97 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-4-(bromomethyl)triazole.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-4-(bromomethyl)triazole
PubChem CID104781639
Molecular FormulaC9H6Br2FN3
Molecular Weight334.97 g/mol
Exact Mass332.89
IUPAC Name1-(3-bromo-4-fluorophenyl)-4-(bromomethyl)triazole
SMILESFc1ccc(-n2cc(CBr)nn2)cc1Br
InChIInChI=1S/C9H6Br2FN3/c10-4-6-5-15(14-13-6)7-1-2-9(12)8(11)3-7/h1-3,5H,4H2
InChIKeyQOGIMEHHMUTVFA-UHFFFAOYSA-N
XLogP3.06
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.97
LogP ≤ 53.06
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

1-(4-bromo-3-fluorophenyl)-4-(bromomethyl)triazole
CID 65436233
2-[1-(3-bromo-4-fluorophenyl)triazol-4-yl]acetic acid
CID 107461214
3-[1-(3-bromo-4-fluorophenyl)triazol-4-yl]propanoic acid
CID 107460544
1-(3-bromo-4-fluorophenyl)triazole-4-carbaldehyde
CID 104781894
4-(bromomethyl)-1-(3,5-difluorophenyl)triazole
CID 62402108
2-[1-(4-bromo-3-fluorophenyl)triazol-4-yl]ethanamine
CID 116641612
4-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole
CID 55066662
4-(bromomethyl)-1-(3-fluoro-5-methylphenyl)triazole
CID 79046943
3-[1-(4-bromo-3-fluorophenyl)triazol-4-yl]propan-1-ol
CID 113374472
4-[4-(bromomethyl)triazol-1-yl]benzonitrile
CID 121361256
6-[4-(bromomethyl)triazol-1-yl]quinoline
CID 62634784
4-(bromomethyl)-1-(2,3,5-trifluorophenyl)triazole
CID 62814137

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-4-(bromomethyl)triazole?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-4-(bromomethyl)triazole (CID 104781639) is 1-(3-bromo-4-fluorophenyl)-4-(bromomethyl)triazole.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-4-(bromomethyl)triazole?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-4-(bromomethyl)triazole is Fc1ccc(-n2cc(CBr)nn2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-4-(bromomethyl)triazole?
The InChIKey is QOGIMEHHMUTVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2FN3/c10-4-6-5-15(14-13-6)7-1-2-9(12)8(11)3-7/h1-3,5H,4H2.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-4-(bromomethyl)triazole?
1-(3-bromo-4-fluorophenyl)-4-(bromomethyl)triazole has a molecular weight of 334.97 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-4-(bromomethyl)triazole is sourced from PubChem (CID 104781639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).