1-(5-bromo-2,4-difluorophenyl)-4-(1-bromopropyl)triazole

C11H9Br2F2N3 — CID 102855060

IUPAC1-(5-bromo-2,4-difluorophenyl)-4-(1-bromopropyl)triazole
SMILESCCC(Br)c1cn(-c2cc(Br)c(F)cc2F)nn1
InChIInChI=1S/C11H9Br2F2N3/c1-2-6(12)10-5-18(17-16-10)11-3-7(13)8(14)4-9(11)15/h3-6H,2H2,1H3
InChIKeyFFOUDPYMNICAOU-UHFFFAOYSA-N
MW381.02 g/mol
LogP4.15
Rot. Bonds3

About 1-(5-bromo-2,4-difluorophenyl)-4-(1-bromopropyl)triazole

1-(5-bromo-2,4-difluorophenyl)-4-(1-bromopropyl)triazole (PubChem CID 102855060) has the molecular formula C11H9Br2F2N3 and a molecular weight of 381.02 g/mol. Its IUPAC name is 1-(5-bromo-2,4-difluorophenyl)-4-(1-bromopropyl)triazole.

Molecular Properties

Compound Name1-(5-bromo-2,4-difluorophenyl)-4-(1-bromopropyl)triazole
PubChem CID102855060
Molecular FormulaC11H9Br2F2N3
Molecular Weight381.02 g/mol
Exact Mass378.91
IUPAC Name1-(5-bromo-2,4-difluorophenyl)-4-(1-bromopropyl)triazole
SMILESCCC(Br)c1cn(-c2cc(Br)c(F)cc2F)nn1
InChIInChI=1S/C11H9Br2F2N3/c1-2-6(12)10-5-18(17-16-10)11-3-7(13)8(14)4-9(11)15/h3-6H,2H2,1H3
InChIKeyFFOUDPYMNICAOU-UHFFFAOYSA-N
XLogP4.15
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.02
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2,4,5-trifluorophenyl)triazol-4-yl]propan-1-ol
CID 113482617
1-(2-bromo-6-chloro-4-fluorophenyl)-4-(1-bromopropyl)triazole
CID 107616953
1-(5-bromo-4-fluoro-2-methylphenyl)-4-(diethoxymethyl)triazole
CID 107590389
1-(5-bromo-2,4-difluorophenyl)-4-(chloromethyl)triazole
CID 102855059
[1-(5-bromo-2,4-difluorophenyl)triazol-4-yl]methanol
CID 102855052
4-(1-bromopropyl)-1-(5-methoxy-2-methylphenyl)triazole
CID 114252887
4-[(2R)-butan-2-yl]-1-(2,5-difluorophenyl)triazole
CID 135133408
1-(4-bromo-3-nitrophenyl)-4-(1-bromopropyl)triazole
CID 113482833
1-[1-(5-bromo-2,4-difluorophenyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 102855079
4-(1-bromopropyl)-1-(4-propan-2-yloxyphenyl)triazole
CID 113482816
1-[1-(2-bromo-5-methoxyphenyl)triazol-4-yl]propan-1-amine
CID 106227192
1-[1-(4-bromo-2-fluorophenyl)triazol-4-yl]-2-methylpropan-1-amine
CID 114202218

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,4-difluorophenyl)-4-(1-bromopropyl)triazole?
The IUPAC name of 1-(5-bromo-2,4-difluorophenyl)-4-(1-bromopropyl)triazole (CID 102855060) is 1-(5-bromo-2,4-difluorophenyl)-4-(1-bromopropyl)triazole.
What is the SMILES notation for 1-(5-bromo-2,4-difluorophenyl)-4-(1-bromopropyl)triazole?
The canonical SMILES for 1-(5-bromo-2,4-difluorophenyl)-4-(1-bromopropyl)triazole is CCC(Br)c1cn(-c2cc(Br)c(F)cc2F)nn1.
What is the InChIKey of 1-(5-bromo-2,4-difluorophenyl)-4-(1-bromopropyl)triazole?
The InChIKey is FFOUDPYMNICAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Br2F2N3/c1-2-6(12)10-5-18(17-16-10)11-3-7(13)8(14)4-9(11)15/h3-6H,2H2,1H3.
What are the key properties of 1-(5-bromo-2,4-difluorophenyl)-4-(1-bromopropyl)triazole?
1-(5-bromo-2,4-difluorophenyl)-4-(1-bromopropyl)triazole has a molecular weight of 381.02 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,4-difluorophenyl)-4-(1-bromopropyl)triazole is sourced from PubChem (CID 102855060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).