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

C9H5BrClF2N3 — CID 102855059

IUPAC1-(5-bromo-2,4-difluorophenyl)-4-(chloromethyl)triazole
SMILESFc1cc(F)c(-n2cc(CCl)nn2)cc1Br
InChIInChI=1S/C9H5BrClF2N3/c10-6-1-9(8(13)2-7(6)12)16-4-5(3-11)14-15-16/h1-2,4H,3H2
InChIKeyWZWDEJKGSHRYCS-UHFFFAOYSA-N
MW308.51 g/mol
LogP3.05
Rot. Bonds2

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

1-(5-bromo-2,4-difluorophenyl)-4-(chloromethyl)triazole (PubChem CID 102855059) has the molecular formula C9H5BrClF2N3 and a molecular weight of 308.51 g/mol. Its IUPAC name is 1-(5-bromo-2,4-difluorophenyl)-4-(chloromethyl)triazole.

Molecular Properties

Compound Name1-(5-bromo-2,4-difluorophenyl)-4-(chloromethyl)triazole
PubChem CID102855059
Molecular FormulaC9H5BrClF2N3
Molecular Weight308.51 g/mol
Exact Mass306.93
IUPAC Name1-(5-bromo-2,4-difluorophenyl)-4-(chloromethyl)triazole
SMILESFc1cc(F)c(-n2cc(CCl)nn2)cc1Br
InChIInChI=1S/C9H5BrClF2N3/c10-6-1-9(8(13)2-7(6)12)16-4-5(3-11)14-15-16/h1-2,4H,3H2
InChIKeyWZWDEJKGSHRYCS-UHFFFAOYSA-N
XLogP3.05
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 53.05
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-(5-bromo-2,4-difluorophenyl)triazol-4-yl]methanol
CID 102855052
1-(4-chloro-2-fluorophenyl)-4-(chloromethyl)triazole
CID 62401748
4-(chloromethyl)-1-(2,3,5-trifluorophenyl)triazole
CID 62814135
1-(2-bromo-5-iodophenyl)-4-(chloromethyl)triazole
CID 130499578
1-(5-bromo-2,4-difluorophenyl)-4-(1-bromopropyl)triazole
CID 102855060
4-(chloromethyl)-1-(2,4,6-tribromophenyl)triazole
CID 63489581
1-[1-(5-bromo-2,4-difluorophenyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 102855079
1-(4-bromo-2-methylphenyl)-4-(chloromethyl)triazole
CID 81288012
4-(chloromethyl)-1-(4-fluoro-2-iodophenyl)triazole
CID 79771317
1-(4-bromo-2,6-dichlorophenyl)-4-(chloromethyl)triazole
CID 62399680
4-(chloromethyl)-1-[4-chloro-2-(trifluoromethyl)phenyl]triazole
CID 62401547
1-(3-chloro-5-fluorophenyl)-4-(chloromethyl)triazole
CID 107370651

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,4-difluorophenyl)-4-(chloromethyl)triazole?
The IUPAC name of 1-(5-bromo-2,4-difluorophenyl)-4-(chloromethyl)triazole (CID 102855059) is 1-(5-bromo-2,4-difluorophenyl)-4-(chloromethyl)triazole.
What is the SMILES notation for 1-(5-bromo-2,4-difluorophenyl)-4-(chloromethyl)triazole?
The canonical SMILES for 1-(5-bromo-2,4-difluorophenyl)-4-(chloromethyl)triazole is Fc1cc(F)c(-n2cc(CCl)nn2)cc1Br.
What is the InChIKey of 1-(5-bromo-2,4-difluorophenyl)-4-(chloromethyl)triazole?
The InChIKey is WZWDEJKGSHRYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClF2N3/c10-6-1-9(8(13)2-7(6)12)16-4-5(3-11)14-15-16/h1-2,4H,3H2.
What are the key properties of 1-(5-bromo-2,4-difluorophenyl)-4-(chloromethyl)triazole?
1-(5-bromo-2,4-difluorophenyl)-4-(chloromethyl)triazole has a molecular weight of 308.51 g/mol, XLogP of 3.05, 2 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-(chloromethyl)triazole is sourced from PubChem (CID 102855059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).