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

C13H15BrClN3 — CID 113302553

IUPAC3-(bromomethyl)-5-[(2-chlorophenyl)methyl]-4-propyl-1,2,4-triazole
SMILESCCCn1c(CBr)nnc1Cc1ccccc1Cl
InChIInChI=1S/C13H15BrClN3/c1-2-7-18-12(16-17-13(18)9-14)8-10-5-3-4-6-11(10)15/h3-6H,2,7-9H2,1H3
InChIKeyRJFXMEOKAVVPQS-UHFFFAOYSA-N
MW328.64 g/mol
LogP3.83
Rot. Bonds5

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

3-(bromomethyl)-5-[(2-chlorophenyl)methyl]-4-propyl-1,2,4-triazole (PubChem CID 113302553) has the molecular formula C13H15BrClN3 and a molecular weight of 328.64 g/mol. Its IUPAC name is 3-(bromomethyl)-5-[(2-chlorophenyl)methyl]-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-[(2-chlorophenyl)methyl]-4-propyl-1,2,4-triazole
PubChem CID113302553
Molecular FormulaC13H15BrClN3
Molecular Weight328.64 g/mol
Exact Mass327.01
IUPAC Name3-(bromomethyl)-5-[(2-chlorophenyl)methyl]-4-propyl-1,2,4-triazole
SMILESCCCn1c(CBr)nnc1Cc1ccccc1Cl
InChIInChI=1S/C13H15BrClN3/c1-2-7-18-12(16-17-13(18)9-14)8-10-5-3-4-6-11(10)15/h3-6H,2,7-9H2,1H3
InChIKeyRJFXMEOKAVVPQS-UHFFFAOYSA-N
XLogP3.83
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.64
LogP ≤ 53.83
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

3-(bromomethyl)-5-(2-chlorophenyl)-4-propyl-1,2,4-triazole
CID 115399740
3-(bromomethyl)-5-[(3-methylphenyl)methyl]-4-propyl-1,2,4-triazole
CID 113302508
3-(bromomethyl)-5-[(4-fluorophenyl)methyl]-4-propyl-1,2,4-triazole
CID 113302536
3-(chloromethyl)-5-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 113301866
3-[(2-chlorophenyl)methyl]-4-ethyl-1,2,4-triazole
CID 115394894
3-(bromomethyl)-5-(2-methylphenyl)-4-propyl-1,2,4-triazole
CID 115399766
3-(bromomethyl)-5-(2,6-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 115399522
[5-[(2-methylphenyl)methyl]-4-propyl-1,2,4-triazol-3-yl]methanol
CID 113301706
2-[(2-chlorophenyl)methyl]-3-propylimidazo[4,5-b]pyridine
CID 117165274
3-[(2-chlorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 115389548
5-[(2-chlorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxamide
CID 19904227
5-[(2-chlorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylic acid
CID 19904237

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-[(2-chlorophenyl)methyl]-4-propyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-[(2-chlorophenyl)methyl]-4-propyl-1,2,4-triazole (CID 113302553) is 3-(bromomethyl)-5-[(2-chlorophenyl)methyl]-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-[(2-chlorophenyl)methyl]-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-[(2-chlorophenyl)methyl]-4-propyl-1,2,4-triazole is CCCn1c(CBr)nnc1Cc1ccccc1Cl.
What is the InChIKey of 3-(bromomethyl)-5-[(2-chlorophenyl)methyl]-4-propyl-1,2,4-triazole?
The InChIKey is RJFXMEOKAVVPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3/c1-2-7-18-12(16-17-13(18)9-14)8-10-5-3-4-6-11(10)15/h3-6H,2,7-9H2,1H3.
What are the key properties of 3-(bromomethyl)-5-[(2-chlorophenyl)methyl]-4-propyl-1,2,4-triazole?
3-(bromomethyl)-5-[(2-chlorophenyl)methyl]-4-propyl-1,2,4-triazole has a molecular weight of 328.64 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-[(2-chlorophenyl)methyl]-4-propyl-1,2,4-triazole is sourced from PubChem (CID 113302553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).