1-[(2-bromo-4-fluorophenyl)methyl]-3-iodo-1,2,4-triazole

C9H6BrFIN3 — CID 79784813

IUPAC1-[(2-bromo-4-fluorophenyl)methyl]-3-iodo-1,2,4-triazole
SMILESFc1ccc(Cn2cnc(I)n2)c(Br)c1
InChIInChI=1S/C9H6BrFIN3/c10-8-3-7(11)2-1-6(8)4-15-5-13-9(12)14-15/h1-3,5H,4H2
InChIKeyWFQOWPDDAZBRFK-UHFFFAOYSA-N
MW381.97 g/mol
LogP2.83
Rot. Bonds2

About 1-[(2-bromo-4-fluorophenyl)methyl]-3-iodo-1,2,4-triazole

1-[(2-bromo-4-fluorophenyl)methyl]-3-iodo-1,2,4-triazole (PubChem CID 79784813) has the molecular formula C9H6BrFIN3 and a molecular weight of 381.97 g/mol. Its IUPAC name is 1-[(2-bromo-4-fluorophenyl)methyl]-3-iodo-1,2,4-triazole.

Molecular Properties

Compound Name1-[(2-bromo-4-fluorophenyl)methyl]-3-iodo-1,2,4-triazole
PubChem CID79784813
Molecular FormulaC9H6BrFIN3
Molecular Weight381.97 g/mol
Exact Mass380.88
IUPAC Name1-[(2-bromo-4-fluorophenyl)methyl]-3-iodo-1,2,4-triazole
SMILESFc1ccc(Cn2cnc(I)n2)c(Br)c1
InChIInChI=1S/C9H6BrFIN3/c10-8-3-7(11)2-1-6(8)4-15-5-13-9(12)14-15/h1-3,5H,4H2
InChIKeyWFQOWPDDAZBRFK-UHFFFAOYSA-N
XLogP2.83
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.97
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-[(2-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one
CID 66310445
1-[(3,4-difluorophenyl)methyl]-3-iodo-1,2,4-triazole
CID 82935002
1-[(2-chloro-4-methylphenyl)methyl]-3-iodo-1,2,4-triazole
CID 106870865
1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidine
CID 60711879
6-bromo-3-[(2-bromo-4-fluorophenyl)methyl]quinazolin-4-one
CID 24596463
1-[(2-bromo-4-fluorophenyl)methyl]azepane
CID 60711853
N-[(2-bromo-4-fluorophenyl)methyl]-4-iodoaniline
CID 28884630
1-[(2-bromo-4-fluorophenyl)methyl]-4-(1-chloropropyl)pyrazole
CID 62730571
methyl 4-amino-1-[(2-bromo-4-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 107344394
2-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]pyrimidine
CID 16593308
3-[(2-bromo-4-fluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 66371349
1-[(2-bromo-5-fluorophenyl)methyl]-4-iodopyrazole
CID 78997457

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-3-iodo-1,2,4-triazole?
The IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-3-iodo-1,2,4-triazole (CID 79784813) is 1-[(2-bromo-4-fluorophenyl)methyl]-3-iodo-1,2,4-triazole.
What is the SMILES notation for 1-[(2-bromo-4-fluorophenyl)methyl]-3-iodo-1,2,4-triazole?
The canonical SMILES for 1-[(2-bromo-4-fluorophenyl)methyl]-3-iodo-1,2,4-triazole is Fc1ccc(Cn2cnc(I)n2)c(Br)c1.
What is the InChIKey of 1-[(2-bromo-4-fluorophenyl)methyl]-3-iodo-1,2,4-triazole?
The InChIKey is WFQOWPDDAZBRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrFIN3/c10-8-3-7(11)2-1-6(8)4-15-5-13-9(12)14-15/h1-3,5H,4H2.
What are the key properties of 1-[(2-bromo-4-fluorophenyl)methyl]-3-iodo-1,2,4-triazole?
1-[(2-bromo-4-fluorophenyl)methyl]-3-iodo-1,2,4-triazole has a molecular weight of 381.97 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-fluorophenyl)methyl]-3-iodo-1,2,4-triazole is sourced from PubChem (CID 79784813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).