1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2,4-triazole

C12H11BrF3N3 — CID 107085926

IUPAC1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2,4-triazole
SMILESCc1nc(C)n(-c2ccc(CBr)cc2C(F)(F)F)n1
InChIInChI=1S/C12H11BrF3N3/c1-7-17-8(2)19(18-7)11-4-3-9(6-13)5-10(11)12(14,15)16/h3-5H,6H2,1-2H3
InChIKeyNIZAIVLULRRBLC-UHFFFAOYSA-N
MW334.14 g/mol
LogP3.80
Rot. Bonds2

About 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2,4-triazole

1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2,4-triazole (PubChem CID 107085926) has the molecular formula C12H11BrF3N3 and a molecular weight of 334.14 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2,4-triazole
PubChem CID107085926
Molecular FormulaC12H11BrF3N3
Molecular Weight334.14 g/mol
Exact Mass333.01
IUPAC Name1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2,4-triazole
SMILESCc1nc(C)n(-c2ccc(CBr)cc2C(F)(F)F)n1
InChIInChI=1S/C12H11BrF3N3/c1-7-17-8(2)19(18-7)11-4-3-9(6-13)5-10(11)12(14,15)16/h3-5H,6H2,1-2H3
InChIKeyNIZAIVLULRRBLC-UHFFFAOYSA-N
XLogP3.80
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-methylpiperazine
CID 107078953
1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3,5-dimethylpiperidine
CID 107079467
4-(bromomethyl)-1-iodo-2-(trifluoromethyl)benzene
CID 98041510
1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4,4-dimethylpiperidine
CID 107082943
4-(bromomethyl)-1-fluoro-2-(trifluoromethyl)benzene;ethane
CID 155731469
1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-cyclopropylpyrazole
CID 107086098
1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]propan-2-amine
CID 63816257
N-[[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]methyl]propan-2-amine
CID 61345935
1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-ethyl-4-methylpiperidine
CID 107083242
1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2,5-dimethylpiperidine
CID 107084241
1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2,4-dimethylpiperidine
CID 107082789
4-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3,3-dimethylmorpholine
CID 107081202

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2,4-triazole?
The IUPAC name of 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2,4-triazole (CID 107085926) is 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2,4-triazole is Cc1nc(C)n(-c2ccc(CBr)cc2C(F)(F)F)n1.
What is the InChIKey of 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2,4-triazole?
The InChIKey is NIZAIVLULRRBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3N3/c1-7-17-8(2)19(18-7)11-4-3-9(6-13)5-10(11)12(14,15)16/h3-5H,6H2,1-2H3.
What are the key properties of 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2,4-triazole?
1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2,4-triazole has a molecular weight of 334.14 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 107085926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).