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

C12H10BrClFN3 — CID 115399287

IUPAC3-(bromomethyl)-5-(2-chloro-3-fluorophenyl)-4-cyclopropyl-1,2,4-triazole
SMILESFc1cccc(-c2nnc(CBr)n2C2CC2)c1Cl
InChIInChI=1S/C12H10BrClFN3/c13-6-10-16-17-12(18(10)7-4-5-7)8-2-1-3-9(15)11(8)14/h1-3,7H,4-6H2
InChIKeyUDNZTRYUHFVQCT-UHFFFAOYSA-N
MW330.59 g/mol
LogP3.97
Rot. Bonds3

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

3-(bromomethyl)-5-(2-chloro-3-fluorophenyl)-4-cyclopropyl-1,2,4-triazole (PubChem CID 115399287) has the molecular formula C12H10BrClFN3 and a molecular weight of 330.59 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(2-chloro-3-fluorophenyl)-4-cyclopropyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(2-chloro-3-fluorophenyl)-4-cyclopropyl-1,2,4-triazole
PubChem CID115399287
Molecular FormulaC12H10BrClFN3
Molecular Weight330.59 g/mol
Exact Mass328.97
IUPAC Name3-(bromomethyl)-5-(2-chloro-3-fluorophenyl)-4-cyclopropyl-1,2,4-triazole
SMILESFc1cccc(-c2nnc(CBr)n2C2CC2)c1Cl
InChIInChI=1S/C12H10BrClFN3/c13-6-10-16-17-12(18(10)7-4-5-7)8-2-1-3-9(15)11(8)14/h1-3,7H,4-6H2
InChIKeyUDNZTRYUHFVQCT-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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Related Compounds

3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazole
CID 113302390
3-(5-bromo-2-fluorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole
CID 113302391
3-(bromomethyl)-4-cyclopropyl-5-[(2,6-difluorophenyl)methyl]-1,2,4-triazole
CID 115399192
3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole
CID 115399222
3-(bromomethyl)-5-(2-chloro-4-methylphenyl)-4-cyclopropyl-1,2,4-triazole
CID 106864691
3-(chloromethyl)-4-cyclopropyl-5-(2-fluoro-3-methylphenyl)-1,2,4-triazole
CID 113301958
3-(2-chloro-3-fluorophenyl)-4-cyclopropyl-1,2,4-triazole
CID 115394081
3-(bromomethyl)-4-cyclopropyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazole
CID 115399185
3-(bromomethyl)-4-cyclopropyl-5-(3-methylphenyl)-1,2,4-triazole
CID 115399263
[5-(5-chloro-2-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 112593158
[5-(2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 112593120
3-(bromomethyl)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 115399233

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(2-chloro-3-fluorophenyl)-4-cyclopropyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(2-chloro-3-fluorophenyl)-4-cyclopropyl-1,2,4-triazole (CID 115399287) is 3-(bromomethyl)-5-(2-chloro-3-fluorophenyl)-4-cyclopropyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(2-chloro-3-fluorophenyl)-4-cyclopropyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(2-chloro-3-fluorophenyl)-4-cyclopropyl-1,2,4-triazole is Fc1cccc(-c2nnc(CBr)n2C2CC2)c1Cl.
What is the InChIKey of 3-(bromomethyl)-5-(2-chloro-3-fluorophenyl)-4-cyclopropyl-1,2,4-triazole?
The InChIKey is UDNZTRYUHFVQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClFN3/c13-6-10-16-17-12(18(10)7-4-5-7)8-2-1-3-9(15)11(8)14/h1-3,7H,4-6H2.
What are the key properties of 3-(bromomethyl)-5-(2-chloro-3-fluorophenyl)-4-cyclopropyl-1,2,4-triazole?
3-(bromomethyl)-5-(2-chloro-3-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-(2-chloro-3-fluorophenyl)-4-cyclopropyl-1,2,4-triazole is sourced from PubChem (CID 115399287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).