1-(4-bromo-2-chlorophenyl)-5-(bromomethyl)triazole

C9H6Br2ClN3 — CID 130566437

IUPAC1-(4-bromo-2-chlorophenyl)-5-(bromomethyl)triazole
SMILESClc1cc(Br)ccc1-n1nncc1CBr
InChIInChI=1S/C9H6Br2ClN3/c10-4-7-5-13-14-15(7)9-2-1-6(11)3-8(9)12/h1-3,5H,4H2
InChIKeyNRAXDDSOLNEMLH-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.58
Rot. Bonds2

About 1-(4-bromo-2-chlorophenyl)-5-(bromomethyl)triazole

1-(4-bromo-2-chlorophenyl)-5-(bromomethyl)triazole (PubChem CID 130566437) has the molecular formula C9H6Br2ClN3 and a molecular weight of 351.43 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-5-(bromomethyl)triazole.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-5-(bromomethyl)triazole
PubChem CID130566437
Molecular FormulaC9H6Br2ClN3
Molecular Weight351.43 g/mol
Exact Mass348.86
IUPAC Name1-(4-bromo-2-chlorophenyl)-5-(bromomethyl)triazole
SMILESClc1cc(Br)ccc1-n1nncc1CBr
InChIInChI=1S/C9H6Br2ClN3/c10-4-7-5-13-14-15(7)9-2-1-6(11)3-8(9)12/h1-3,5H,4H2
InChIKeyNRAXDDSOLNEMLH-UHFFFAOYSA-N
XLogP3.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.58
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

5-(bromomethyl)-1-(2,4-dichlorophenyl)triazole
CID 130171318
1-(3-bromo-4-chlorophenyl)-5-(bromomethyl)triazole
CID 130566447
1-(3-bromo-5-chlorophenyl)-5-(bromomethyl)triazole
CID 130747310
4-(4-bromo-2-chlorophenyl)-1,2,4-triazole
CID 84709540
1-[3-(4-bromo-2-fluorophenyl)triazol-4-yl]-N-methylmethanamine
CID 107451386
N-[[3-(2,4-dichlorophenyl)triazol-4-yl]methyl]propan-2-amine
CID 107451370
1-(4-bromo-2-chlorophenyl)-4-methyltetrazol-5-one
CID 166166409
N-[[3-(4-bromo-2-ethylphenyl)triazol-4-yl]methyl]cyclopropanamine
CID 107451798
1-(4-bromo-5-fluoro-2-methylphenyl)-5-(chloromethyl)triazole
CID 107450960
1-(2-bromophenyl)-5-(chloromethyl)triazole
CID 107450875
[3-(3,4-dichlorophenyl)triazol-4-yl]methanol
CID 82195618
N-[[3-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine
CID 107451623

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-5-(bromomethyl)triazole?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-5-(bromomethyl)triazole (CID 130566437) is 1-(4-bromo-2-chlorophenyl)-5-(bromomethyl)triazole.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-5-(bromomethyl)triazole?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-5-(bromomethyl)triazole is Clc1cc(Br)ccc1-n1nncc1CBr.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-5-(bromomethyl)triazole?
The InChIKey is NRAXDDSOLNEMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2ClN3/c10-4-7-5-13-14-15(7)9-2-1-6(11)3-8(9)12/h1-3,5H,4H2.
What are the key properties of 1-(4-bromo-2-chlorophenyl)-5-(bromomethyl)triazole?
1-(4-bromo-2-chlorophenyl)-5-(bromomethyl)triazole has a molecular weight of 351.43 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-5-(bromomethyl)triazole is sourced from PubChem (CID 130566437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).