5-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-1-propyl-1,2,4-triazole

C13H15BrClN3O — CID 112613782

IUPAC5-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-1-propyl-1,2,4-triazole
SMILESCCCn1ncnc1COc1c(Cl)cccc1CBr
InChIInChI=1S/C13H15BrClN3O/c1-2-6-18-12(16-9-17-18)8-19-13-10(7-14)4-3-5-11(13)15/h3-5,9H,2,6-8H2,1H3
InChIKeyJKLQGMCMQRZYIA-UHFFFAOYSA-N
MW344.64 g/mol
LogP3.82
Rot. Bonds6

About 5-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-1-propyl-1,2,4-triazole

5-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-1-propyl-1,2,4-triazole (PubChem CID 112613782) has the molecular formula C13H15BrClN3O and a molecular weight of 344.64 g/mol. Its IUPAC name is 5-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-1-propyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-1-propyl-1,2,4-triazole
PubChem CID112613782
Molecular FormulaC13H15BrClN3O
Molecular Weight344.64 g/mol
Exact Mass343.01
IUPAC Name5-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-1-propyl-1,2,4-triazole
SMILESCCCn1ncnc1COc1c(Cl)cccc1CBr
InChIInChI=1S/C13H15BrClN3O/c1-2-6-18-12(16-9-17-18)8-19-13-10(7-14)4-3-5-11(13)15/h3-5,9H,2,6-8H2,1H3
InChIKeyJKLQGMCMQRZYIA-UHFFFAOYSA-N
XLogP3.82
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.64
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-1-propyl-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

N-[[3-chloro-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 115952991
5-[[2-chloro-6-(chloromethyl)phenoxy]methyl]-1-(2-methylpropyl)-1,2,4-triazole
CID 115956585
3-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]aniline
CID 81499921
N-[[3-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 112609400
1-(bromomethyl)-3-chloro-2-octoxybenzene
CID 112613741
2-[3-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 112614987
1-(bromomethyl)-3-chloro-2-[(4-ethylphenyl)methoxy]benzene
CID 112613813
2-[[2-(bromomethyl)-6-chlorophenoxy]methyl]pyrimidine
CID 112613819
3-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
CID 112611929
3-amino-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]benzamide
CID 107873570
2-amino-3-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenol
CID 114764440
1-(bromomethyl)-3-chloro-2-[(4-methoxyphenyl)methoxy]benzene
CID 112613844

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-1-propyl-1,2,4-triazole?
The IUPAC name of 5-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-1-propyl-1,2,4-triazole (CID 112613782) is 5-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-1-propyl-1,2,4-triazole.
What is the SMILES notation for 5-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-1-propyl-1,2,4-triazole?
The canonical SMILES for 5-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-1-propyl-1,2,4-triazole is CCCn1ncnc1COc1c(Cl)cccc1CBr.
What is the InChIKey of 5-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-1-propyl-1,2,4-triazole?
The InChIKey is JKLQGMCMQRZYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3O/c1-2-6-18-12(16-9-17-18)8-19-13-10(7-14)4-3-5-11(13)15/h3-5,9H,2,6-8H2,1H3.
What are the key properties of 5-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-1-propyl-1,2,4-triazole?
5-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-1-propyl-1,2,4-triazole has a molecular weight of 344.64 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-1-propyl-1,2,4-triazole is sourced from PubChem (CID 112613782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).