1-(5-bromo-4-fluoro-2-methylphenyl)triazole-4-carbaldehyde

C10H7BrFN3O — CID 107590390

IUPAC1-(5-bromo-4-fluoro-2-methylphenyl)triazole-4-carbaldehyde
SMILESCc1cc(F)c(Br)cc1-n1cc(C=O)nn1
InChIInChI=1S/C10H7BrFN3O/c1-6-2-9(12)8(11)3-10(6)15-4-7(5-16)13-14-15/h2-5H,1H3
InChIKeyIKTCFWWDNHMHFY-UHFFFAOYSA-N
MW284.09 g/mol
LogP2.29
Rot. Bonds2

About 1-(5-bromo-4-fluoro-2-methylphenyl)triazole-4-carbaldehyde

1-(5-bromo-4-fluoro-2-methylphenyl)triazole-4-carbaldehyde (PubChem CID 107590390) has the molecular formula C10H7BrFN3O and a molecular weight of 284.09 g/mol. Its IUPAC name is 1-(5-bromo-4-fluoro-2-methylphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(5-bromo-4-fluoro-2-methylphenyl)triazole-4-carbaldehyde
PubChem CID107590390
Molecular FormulaC10H7BrFN3O
Molecular Weight284.09 g/mol
Exact Mass282.98
IUPAC Name1-(5-bromo-4-fluoro-2-methylphenyl)triazole-4-carbaldehyde
SMILESCc1cc(F)c(Br)cc1-n1cc(C=O)nn1
InChIInChI=1S/C10H7BrFN3O/c1-6-2-9(12)8(11)3-10(6)15-4-7(5-16)13-14-15/h2-5H,1H3
InChIKeyIKTCFWWDNHMHFY-UHFFFAOYSA-N
XLogP2.29
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.09
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-4-fluorophenyl)triazole-4-carbaldehyde
CID 104781894
1-(2-bromo-5-fluorophenyl)triazole-4-carbaldehyde
CID 107627644
1-(5-bromo-4-fluoro-2-methylphenyl)-4-(diethoxymethyl)triazole
CID 107590389
1-(2,5-dichloro-4-methylphenyl)triazole-4-carbaldehyde
CID 104728558
1-(5-bromo-4-fluoro-2-methylphenyl)-4-methylpyrazole-3-carboxylic acid
CID 107592971
1-bromo-2,5-difluoro-4-methylbenzene;2,5-difluoro-4-methylbenzaldehyde
CID 160964271
1-(3,4-difluorophenyl)triazole-4-carbaldehyde
CID 66215414
1-(2-fluoro-4-nitrophenyl)triazole-4-carbaldehyde
CID 66215024
1-(5-bromo-4-fluoro-2-methylphenyl)-5-propyltetrazole
CID 107592775
1-[1-(5-bromo-4-fluoro-2-methylphenyl)tetrazol-5-yl]-N-methylmethanamine
CID 107594138
1-(5-bromo-4-fluoro-2-methylphenyl)-2,5-dimethylpyrrole
CID 107592754
1-[1-(5-bromo-4-fluoro-2-methylphenyl)-5-ethyltriazol-4-yl]propan-1-amine
CID 107593569

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-fluoro-2-methylphenyl)triazole-4-carbaldehyde?
The IUPAC name of 1-(5-bromo-4-fluoro-2-methylphenyl)triazole-4-carbaldehyde (CID 107590390) is 1-(5-bromo-4-fluoro-2-methylphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(5-bromo-4-fluoro-2-methylphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(5-bromo-4-fluoro-2-methylphenyl)triazole-4-carbaldehyde is Cc1cc(F)c(Br)cc1-n1cc(C=O)nn1.
What is the InChIKey of 1-(5-bromo-4-fluoro-2-methylphenyl)triazole-4-carbaldehyde?
The InChIKey is IKTCFWWDNHMHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrFN3O/c1-6-2-9(12)8(11)3-10(6)15-4-7(5-16)13-14-15/h2-5H,1H3.
What are the key properties of 1-(5-bromo-4-fluoro-2-methylphenyl)triazole-4-carbaldehyde?
1-(5-bromo-4-fluoro-2-methylphenyl)triazole-4-carbaldehyde has a molecular weight of 284.09 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-fluoro-2-methylphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 107590390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).