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

C12H10BrClFN3 — CID 82879980

IUPAC3-(bromomethyl)-5-(3-chloro-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazole
SMILESFc1ccc(-c2nnc(CBr)n2C2CC2)cc1Cl
InChIInChI=1S/C12H10BrClFN3/c13-6-11-16-17-12(18(11)8-2-3-8)7-1-4-10(15)9(14)5-7/h1,4-5,8H,2-3,6H2
InChIKeyWQCPSYPRMSUTMX-UHFFFAOYSA-N
MW330.59 g/mol
LogP3.97
Rot. Bonds3

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

3-(bromomethyl)-5-(3-chloro-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazole (PubChem CID 82879980) has the molecular formula C12H10BrClFN3 and a molecular weight of 330.59 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(3-chloro-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(3-chloro-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazole
PubChem CID82879980
Molecular FormulaC12H10BrClFN3
Molecular Weight330.59 g/mol
Exact Mass328.97
IUPAC Name3-(bromomethyl)-5-(3-chloro-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazole
SMILESFc1ccc(-c2nnc(CBr)n2C2CC2)cc1Cl
InChIInChI=1S/C12H10BrClFN3/c13-6-11-16-17-12(18(11)8-2-3-8)7-1-4-10(15)9(14)5-7/h1,4-5,8H,2-3,6H2
InChIKeyWQCPSYPRMSUTMX-UHFFFAOYSA-N
XLogP3.97
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.59
LogP ≤ 53.97
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-(3-chloro-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(3-chloro-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazole (CID 82879980) is 3-(bromomethyl)-5-(3-chloro-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(3-chloro-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(3-chloro-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazole is Fc1ccc(-c2nnc(CBr)n2C2CC2)cc1Cl.
What is the InChIKey of 3-(bromomethyl)-5-(3-chloro-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazole?
The InChIKey is WQCPSYPRMSUTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClFN3/c13-6-11-16-17-12(18(11)8-2-3-8)7-1-4-10(15)9(14)5-7/h1,4-5,8H,2-3,6H2.
What are the key properties of 3-(bromomethyl)-5-(3-chloro-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazole?
3-(bromomethyl)-5-(3-chloro-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazole has a molecular weight of 330.59 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(3-chloro-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazole is sourced from PubChem (CID 82879980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).