3-(bromomethyl)-5-[(3-chlorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole

C13H15BrClN3O — CID 113302273

IUPAC3-(bromomethyl)-5-[(3-chlorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1c(CBr)nnc1Cc1cccc(Cl)c1
InChIInChI=1S/C13H15BrClN3O/c1-19-6-5-18-12(16-17-13(18)9-14)8-10-3-2-4-11(15)7-10/h2-4,7H,5-6,8-9H2,1H3
InChIKeyGAVFNXVADICMPE-UHFFFAOYSA-N
MW344.64 g/mol
LogP3.06
Rot. Bonds6

About 3-(bromomethyl)-5-[(3-chlorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole

3-(bromomethyl)-5-[(3-chlorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole (PubChem CID 113302273) has the molecular formula C13H15BrClN3O and a molecular weight of 344.64 g/mol. Its IUPAC name is 3-(bromomethyl)-5-[(3-chlorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-[(3-chlorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
PubChem CID113302273
Molecular FormulaC13H15BrClN3O
Molecular Weight344.64 g/mol
Exact Mass343.01
IUPAC Name3-(bromomethyl)-5-[(3-chlorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1c(CBr)nnc1Cc1cccc(Cl)c1
InChIInChI=1S/C13H15BrClN3O/c1-19-6-5-18-12(16-17-13(18)9-14)8-10-3-2-4-11(15)7-10/h2-4,7H,5-6,8-9H2,1H3
InChIKeyGAVFNXVADICMPE-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(bromomethyl)-5-[(3-chlorophenyl)methyl]-4-(2-methoxyethyl)-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-(bromomethyl)-5-ethyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398861
3-(bromomethyl)-5-[(3-methylphenyl)methyl]-4-propyl-1,2,4-triazole
CID 113302508
3-(bromomethyl)-5-(3-chlorophenyl)-4-ethyl-1,2,4-triazole
CID 115399483
3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398898
3-(chloromethyl)-5-[(3-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 115398657
3-(chloromethyl)-5-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 113301866
3-[(3-bromophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 113300974
3-(bromomethyl)-4-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 115398865
3-(bromomethyl)-4-(2-methoxyethyl)-5-nonyl-1,2,4-triazole
CID 115398936
3-(bromomethyl)-5-[(2-chlorophenyl)methyl]-4-propyl-1,2,4-triazole
CID 113302553
3-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole
CID 47095235
3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-phenylcyclopropyl)-1,2,4-triazole
CID 115398926

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-[(3-chlorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-[(3-chlorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole (CID 113302273) is 3-(bromomethyl)-5-[(3-chlorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-[(3-chlorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-[(3-chlorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole is COCCn1c(CBr)nnc1Cc1cccc(Cl)c1.
What is the InChIKey of 3-(bromomethyl)-5-[(3-chlorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole?
The InChIKey is GAVFNXVADICMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3O/c1-19-6-5-18-12(16-17-13(18)9-14)8-10-3-2-4-11(15)7-10/h2-4,7H,5-6,8-9H2,1H3.
What are the key properties of 3-(bromomethyl)-5-[(3-chlorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole?
3-(bromomethyl)-5-[(3-chlorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole has a molecular weight of 344.64 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-[(3-chlorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole is sourced from PubChem (CID 113302273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).