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

C12H13BrClN3 — CID 115399740

IUPAC3-(bromomethyl)-5-(2-chlorophenyl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(CBr)nnc1-c1ccccc1Cl
InChIInChI=1S/C12H13BrClN3/c1-2-7-17-11(8-13)15-16-12(17)9-5-3-4-6-10(9)14/h3-6H,2,7-8H2,1H3
InChIKeyGIMGRKLPSBJVDV-UHFFFAOYSA-N
MW314.61 g/mol
LogP3.90
Rot. Bonds4

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

3-(bromomethyl)-5-(2-chlorophenyl)-4-propyl-1,2,4-triazole (PubChem CID 115399740) has the molecular formula C12H13BrClN3 and a molecular weight of 314.61 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(2-chlorophenyl)-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(2-chlorophenyl)-4-propyl-1,2,4-triazole
PubChem CID115399740
Molecular FormulaC12H13BrClN3
Molecular Weight314.61 g/mol
Exact Mass313.00
IUPAC Name3-(bromomethyl)-5-(2-chlorophenyl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(CBr)nnc1-c1ccccc1Cl
InChIInChI=1S/C12H13BrClN3/c1-2-7-17-11(8-13)15-16-12(17)9-5-3-4-6-10(9)14/h3-6H,2,7-8H2,1H3
InChIKeyGIMGRKLPSBJVDV-UHFFFAOYSA-N
XLogP3.90
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.61
LogP ≤ 53.90
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-methylphenyl)-4-propyl-1,2,4-triazole
CID 115399766
3-(bromomethyl)-5-(2,4-dichlorophenyl)-4-propyl-1,2,4-triazole
CID 113302502
3-(bromomethyl)-5-[(2-chlorophenyl)methyl]-4-propyl-1,2,4-triazole
CID 113302553
3-(bromomethyl)-5-(2,6-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 115399522
3-(bromomethyl)-4-ethyl-5-(2-fluorophenyl)-1,2,4-triazole
CID 115399547
3-(bromomethyl)-5-(2,4-difluorophenyl)-4-propyl-1,2,4-triazole
CID 113302498
2-(2-chlorophenyl)-1-propylbenzimidazole
CID 4637054
3-(bromomethyl)-5-(3-fluorophenyl)-4-propyl-1,2,4-triazole
CID 115399805
3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398898
[5-(2-bromo-3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 107984338
3-(bromomethyl)-5-(3,4-difluorophenyl)-4-propyl-1,2,4-triazole
CID 113302500
3-(bromomethyl)-5-(3-bromo-4-methylphenyl)-4-propyl-1,2,4-triazole
CID 113302555

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(2-chlorophenyl)-4-propyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(2-chlorophenyl)-4-propyl-1,2,4-triazole (CID 115399740) is 3-(bromomethyl)-5-(2-chlorophenyl)-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(2-chlorophenyl)-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(2-chlorophenyl)-4-propyl-1,2,4-triazole is CCCn1c(CBr)nnc1-c1ccccc1Cl.
What is the InChIKey of 3-(bromomethyl)-5-(2-chlorophenyl)-4-propyl-1,2,4-triazole?
The InChIKey is GIMGRKLPSBJVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3/c1-2-7-17-11(8-13)15-16-12(17)9-5-3-4-6-10(9)14/h3-6H,2,7-8H2,1H3.
What are the key properties of 3-(bromomethyl)-5-(2-chlorophenyl)-4-propyl-1,2,4-triazole?
3-(bromomethyl)-5-(2-chlorophenyl)-4-propyl-1,2,4-triazole has a molecular weight of 314.61 g/mol, XLogP of 3.90, 4 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)-4-propyl-1,2,4-triazole is sourced from PubChem (CID 115399740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).