4-(3-bromo-2-methylphenyl)-3-(chloromethyl)-1,2,4-triazole

C10H9BrClN3 — CID 107640401

IUPAC4-(3-bromo-2-methylphenyl)-3-(chloromethyl)-1,2,4-triazole
SMILESCc1c(Br)cccc1-n1cnnc1CCl
InChIInChI=1S/C10H9BrClN3/c1-7-8(11)3-2-4-9(7)15-6-13-14-10(15)5-12/h2-4,6H,5H2,1H3
InChIKeyUDIIBCCAGVTJEO-UHFFFAOYSA-N
MW286.56 g/mol
LogP3.08
Rot. Bonds2

About 4-(3-bromo-2-methylphenyl)-3-(chloromethyl)-1,2,4-triazole

4-(3-bromo-2-methylphenyl)-3-(chloromethyl)-1,2,4-triazole (PubChem CID 107640401) has the molecular formula C10H9BrClN3 and a molecular weight of 286.56 g/mol. Its IUPAC name is 4-(3-bromo-2-methylphenyl)-3-(chloromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(3-bromo-2-methylphenyl)-3-(chloromethyl)-1,2,4-triazole
PubChem CID107640401
Molecular FormulaC10H9BrClN3
Molecular Weight286.56 g/mol
Exact Mass284.97
IUPAC Name4-(3-bromo-2-methylphenyl)-3-(chloromethyl)-1,2,4-triazole
SMILESCc1c(Br)cccc1-n1cnnc1CCl
InChIInChI=1S/C10H9BrClN3/c1-7-8(11)3-2-4-9(7)15-6-13-14-10(15)5-12/h2-4,6H,5H2,1H3
InChIKeyUDIIBCCAGVTJEO-UHFFFAOYSA-N
XLogP3.08
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.56
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-bromo-2-methylphenyl)-3-(chloromethyl)-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

3-(chloromethyl)-4-(2,4-dibromo-5-methoxyphenyl)-1,2,4-triazole
CID 103417220
[4-(2,6-dibromophenyl)-1,2,4-triazol-3-yl]methanol
CID 107604959
1-(3-bromo-2-methylphenyl)-5-chloro-2-(chloromethyl)-6-fluorobenzimidazole
CID 107637715
3-(3-bromo-2-methylphenyl)-6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridine
CID 107637697
4-(2-chloro-5-iodophenyl)-3-(chloromethyl)-1,2,4-triazole
CID 130499673
4-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-amine
CID 134086884
5-[3-(chloromethyl)-1,2,4-triazol-4-yl]-N,N,2-trimethylaniline
CID 115379558
4-naphthalen-1-yl-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1,2,4-triazole
CID 56722346
2-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]acetic acid
CID 82393478
2-[3-(chloromethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid
CID 20565723
1-(3-bromo-2-methylphenyl)-2-oxopyridine-4-carbaldehyde
CID 166515376
2-[1-(3-bromo-2-methylphenyl)triazol-4-yl]ethanol
CID 107627317

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2-methylphenyl)-3-(chloromethyl)-1,2,4-triazole?
The IUPAC name of 4-(3-bromo-2-methylphenyl)-3-(chloromethyl)-1,2,4-triazole (CID 107640401) is 4-(3-bromo-2-methylphenyl)-3-(chloromethyl)-1,2,4-triazole.
What is the SMILES notation for 4-(3-bromo-2-methylphenyl)-3-(chloromethyl)-1,2,4-triazole?
The canonical SMILES for 4-(3-bromo-2-methylphenyl)-3-(chloromethyl)-1,2,4-triazole is Cc1c(Br)cccc1-n1cnnc1CCl.
What is the InChIKey of 4-(3-bromo-2-methylphenyl)-3-(chloromethyl)-1,2,4-triazole?
The InChIKey is UDIIBCCAGVTJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClN3/c1-7-8(11)3-2-4-9(7)15-6-13-14-10(15)5-12/h2-4,6H,5H2,1H3.
What are the key properties of 4-(3-bromo-2-methylphenyl)-3-(chloromethyl)-1,2,4-triazole?
4-(3-bromo-2-methylphenyl)-3-(chloromethyl)-1,2,4-triazole has a molecular weight of 286.56 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-methylphenyl)-3-(chloromethyl)-1,2,4-triazole is sourced from PubChem (CID 107640401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).