1-[(3-bromo-5-fluorophenyl)methyl]-4-(chloromethyl)triazole

C10H8BrClFN3 — CID 79708774

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]-4-(chloromethyl)triazole
SMILESFc1cc(Br)cc(Cn2cc(CCl)nn2)c1
InChIInChI=1S/C10H8BrClFN3/c11-8-1-7(2-9(13)3-8)5-16-6-10(4-12)14-15-16/h1-3,6H,4-5H2
InChIKeyVAMGREFFRWZULZ-UHFFFAOYSA-N
MW304.55 g/mol
LogP2.97
Rot. Bonds3

About 1-[(3-bromo-5-fluorophenyl)methyl]-4-(chloromethyl)triazole

1-[(3-bromo-5-fluorophenyl)methyl]-4-(chloromethyl)triazole (PubChem CID 79708774) has the molecular formula C10H8BrClFN3 and a molecular weight of 304.55 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]-4-(chloromethyl)triazole.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]-4-(chloromethyl)triazole
PubChem CID79708774
Molecular FormulaC10H8BrClFN3
Molecular Weight304.55 g/mol
Exact Mass302.96
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]-4-(chloromethyl)triazole
SMILESFc1cc(Br)cc(Cn2cc(CCl)nn2)c1
InChIInChI=1S/C10H8BrClFN3/c11-8-1-7(2-9(13)3-8)5-16-6-10(4-12)14-15-16/h1-3,6H,4-5H2
InChIKeyVAMGREFFRWZULZ-UHFFFAOYSA-N
XLogP2.97
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.55
LogP ≤ 52.97
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-(3-chloropropyl)-1-[(3,5-difluorophenyl)methyl]triazole
CID 105407956
4-(chloromethyl)-1-[(2,5-difluorophenyl)methyl]triazole
CID 62400645
5-bromo-2-[[4-(chloromethyl)triazol-1-yl]methyl]pyridine
CID 104810331
1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpyrazole
CID 79702175
[1-[(5-bromo-3-pyridinyl)methyl]triazol-4-yl]methanamine
CID 104810230
1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-chloroethyl)pyrrolidine
CID 114800664
4-(2-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]triazole
CID 107886622
2-[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-4-yl]ethanamine
CID 79982894
4-(chloromethyl)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazole
CID 62400820
4-(chloromethyl)-1-(2,4,6-tribromophenyl)triazole
CID 63489581
1-(4-bromo-2,6-dichlorophenyl)-4-(chloromethyl)triazole
CID 62399680
4-(chloromethyl)-1-(2,3,5-trifluorophenyl)triazole
CID 62814135

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-4-(chloromethyl)triazole?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-4-(chloromethyl)triazole (CID 79708774) is 1-[(3-bromo-5-fluorophenyl)methyl]-4-(chloromethyl)triazole.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]-4-(chloromethyl)triazole?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]-4-(chloromethyl)triazole is Fc1cc(Br)cc(Cn2cc(CCl)nn2)c1.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]-4-(chloromethyl)triazole?
The InChIKey is VAMGREFFRWZULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClFN3/c11-8-1-7(2-9(13)3-8)5-16-6-10(4-12)14-15-16/h1-3,6H,4-5H2.
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]-4-(chloromethyl)triazole?
1-[(3-bromo-5-fluorophenyl)methyl]-4-(chloromethyl)triazole has a molecular weight of 304.55 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-fluorophenyl)methyl]-4-(chloromethyl)triazole is sourced from PubChem (CID 79708774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).