3-(bromomethyl)-5-(2-chloro-4-methylphenyl)-4-cyclopropyl-1,2,4-triazole

C13H13BrClN3 — CID 106864691

IUPAC3-(bromomethyl)-5-(2-chloro-4-methylphenyl)-4-cyclopropyl-1,2,4-triazole
SMILESCc1ccc(-c2nnc(CBr)n2C2CC2)c(Cl)c1
InChIInChI=1S/C13H13BrClN3/c1-8-2-5-10(11(15)6-8)13-17-16-12(7-14)18(13)9-3-4-9/h2,5-6,9H,3-4,7H2,1H3
InChIKeyVKLFEEUIWLZRCC-UHFFFAOYSA-N
MW326.63 g/mol
LogP4.14
Rot. Bonds3

About 3-(bromomethyl)-5-(2-chloro-4-methylphenyl)-4-cyclopropyl-1,2,4-triazole

3-(bromomethyl)-5-(2-chloro-4-methylphenyl)-4-cyclopropyl-1,2,4-triazole (PubChem CID 106864691) has the molecular formula C13H13BrClN3 and a molecular weight of 326.63 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(2-chloro-4-methylphenyl)-4-cyclopropyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(2-chloro-4-methylphenyl)-4-cyclopropyl-1,2,4-triazole
PubChem CID106864691
Molecular FormulaC13H13BrClN3
Molecular Weight326.63 g/mol
Exact Mass325.00
IUPAC Name3-(bromomethyl)-5-(2-chloro-4-methylphenyl)-4-cyclopropyl-1,2,4-triazole
SMILESCc1ccc(-c2nnc(CBr)n2C2CC2)c(Cl)c1
InChIInChI=1S/C13H13BrClN3/c1-8-2-5-10(11(15)6-8)13-17-16-12(7-14)18(13)9-3-4-9/h2,5-6,9H,3-4,7H2,1H3
InChIKeyVKLFEEUIWLZRCC-UHFFFAOYSA-N
XLogP4.14
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.63
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(2-chloro-4-methylphenyl)-4-cyclopropyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(2-chloro-4-methylphenyl)-4-cyclopropyl-1,2,4-triazole (CID 106864691) is 3-(bromomethyl)-5-(2-chloro-4-methylphenyl)-4-cyclopropyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(2-chloro-4-methylphenyl)-4-cyclopropyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(2-chloro-4-methylphenyl)-4-cyclopropyl-1,2,4-triazole is Cc1ccc(-c2nnc(CBr)n2C2CC2)c(Cl)c1.
What is the InChIKey of 3-(bromomethyl)-5-(2-chloro-4-methylphenyl)-4-cyclopropyl-1,2,4-triazole?
The InChIKey is VKLFEEUIWLZRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN3/c1-8-2-5-10(11(15)6-8)13-17-16-12(7-14)18(13)9-3-4-9/h2,5-6,9H,3-4,7H2,1H3.
What are the key properties of 3-(bromomethyl)-5-(2-chloro-4-methylphenyl)-4-cyclopropyl-1,2,4-triazole?
3-(bromomethyl)-5-(2-chloro-4-methylphenyl)-4-cyclopropyl-1,2,4-triazole has a molecular weight of 326.63 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(2-chloro-4-methylphenyl)-4-cyclopropyl-1,2,4-triazole is sourced from PubChem (CID 106864691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).