1-(2-bromo-6-chloro-4-fluorophenyl)-4-(1-bromopropyl)triazole

C11H9Br2ClFN3 — CID 107616953

IUPAC1-(2-bromo-6-chloro-4-fluorophenyl)-4-(1-bromopropyl)triazole
SMILESCCC(Br)c1cn(-c2c(Cl)cc(F)cc2Br)nn1
InChIInChI=1S/C11H9Br2ClFN3/c1-2-7(12)10-5-18(17-16-10)11-8(13)3-6(15)4-9(11)14/h3-5,7H,2H2,1H3
InChIKeyWAGBJWHFGVUIFY-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.67
Rot. Bonds3

About 1-(2-bromo-6-chloro-4-fluorophenyl)-4-(1-bromopropyl)triazole

1-(2-bromo-6-chloro-4-fluorophenyl)-4-(1-bromopropyl)triazole (PubChem CID 107616953) has the molecular formula C11H9Br2ClFN3 and a molecular weight of 397.47 g/mol. Its IUPAC name is 1-(2-bromo-6-chloro-4-fluorophenyl)-4-(1-bromopropyl)triazole.

Molecular Properties

Compound Name1-(2-bromo-6-chloro-4-fluorophenyl)-4-(1-bromopropyl)triazole
PubChem CID107616953
Molecular FormulaC11H9Br2ClFN3
Molecular Weight397.47 g/mol
Exact Mass394.88
IUPAC Name1-(2-bromo-6-chloro-4-fluorophenyl)-4-(1-bromopropyl)triazole
SMILESCCC(Br)c1cn(-c2c(Cl)cc(F)cc2Br)nn1
InChIInChI=1S/C11H9Br2ClFN3/c1-2-7(12)10-5-18(17-16-10)11-8(13)3-6(15)4-9(11)14/h3-5,7H,2H2,1H3
InChIKeyWAGBJWHFGVUIFY-UHFFFAOYSA-N
XLogP4.67
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.67
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-(5-bromo-2,4-difluorophenyl)-4-(1-bromopropyl)triazole
CID 102855060
N-[[1-(2-bromo-6-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107617556
1-(4-bromo-3-nitrophenyl)-4-(1-bromopropyl)triazole
CID 113482833
1-[1-(2-bromo-6-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
CID 107615515
4-(diethoxymethyl)-1-(2,4,6-tribromophenyl)triazole
CID 66214816
4-(1-chloroethyl)-1-(2,4,6-trichlorophenyl)triazole
CID 81449128
1-(2-bromo-6-chloro-4-fluorophenyl)-5-tert-butyltetrazole
CID 107613009
1-(2-chloro-4-fluorophenyl)-4-(diethoxymethyl)triazole
CID 66214609
4-(1-bromopropyl)-1-(5-methoxy-2-methylphenyl)triazole
CID 114252887
4-(1-bromopropyl)-1-(4-propan-2-yloxyphenyl)triazole
CID 113482816
1-[1-(2,4,5-trichlorophenyl)triazol-4-yl]propan-1-amine
CID 106226938
1-(2-bromo-6-chloro-4-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
CID 107617181

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-chloro-4-fluorophenyl)-4-(1-bromopropyl)triazole?
The IUPAC name of 1-(2-bromo-6-chloro-4-fluorophenyl)-4-(1-bromopropyl)triazole (CID 107616953) is 1-(2-bromo-6-chloro-4-fluorophenyl)-4-(1-bromopropyl)triazole.
What is the SMILES notation for 1-(2-bromo-6-chloro-4-fluorophenyl)-4-(1-bromopropyl)triazole?
The canonical SMILES for 1-(2-bromo-6-chloro-4-fluorophenyl)-4-(1-bromopropyl)triazole is CCC(Br)c1cn(-c2c(Cl)cc(F)cc2Br)nn1.
What is the InChIKey of 1-(2-bromo-6-chloro-4-fluorophenyl)-4-(1-bromopropyl)triazole?
The InChIKey is WAGBJWHFGVUIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Br2ClFN3/c1-2-7(12)10-5-18(17-16-10)11-8(13)3-6(15)4-9(11)14/h3-5,7H,2H2,1H3.
What are the key properties of 1-(2-bromo-6-chloro-4-fluorophenyl)-4-(1-bromopropyl)triazole?
1-(2-bromo-6-chloro-4-fluorophenyl)-4-(1-bromopropyl)triazole has a molecular weight of 397.47 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6-chloro-4-fluorophenyl)-4-(1-bromopropyl)triazole is sourced from PubChem (CID 107616953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).