3-(2-bromo-4-chlorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole

C12H10BrCl2N3 — CID 114025481

IUPAC3-(2-bromo-4-chlorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
SMILESClCc1nnc(-c2ccc(Cl)cc2Br)n1C1CC1
InChIInChI=1S/C12H10BrCl2N3/c13-10-5-7(15)1-4-9(10)12-17-16-11(6-14)18(12)8-2-3-8/h1,4-5,8H,2-3,6H2
InChIKeyLHPVZXAYCVLBMX-UHFFFAOYSA-N
MW347.04 g/mol
LogP4.43
Rot. Bonds3

About 3-(2-bromo-4-chlorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole

3-(2-bromo-4-chlorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole (PubChem CID 114025481) has the molecular formula C12H10BrCl2N3 and a molecular weight of 347.04 g/mol. Its IUPAC name is 3-(2-bromo-4-chlorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-bromo-4-chlorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
PubChem CID114025481
Molecular FormulaC12H10BrCl2N3
Molecular Weight347.04 g/mol
Exact Mass344.94
IUPAC Name3-(2-bromo-4-chlorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
SMILESClCc1nnc(-c2ccc(Cl)cc2Br)n1C1CC1
InChIInChI=1S/C12H10BrCl2N3/c13-10-5-7(15)1-4-9(10)12-17-16-11(6-14)18(12)8-2-3-8/h1,4-5,8H,2-3,6H2
InChIKeyLHPVZXAYCVLBMX-UHFFFAOYSA-N
XLogP4.43
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.04
LogP ≤ 54.43
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

[5-(2-bromo-4-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanol
CID 107995809
3-(2-bromo-4-fluorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 113301979
3-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 113301981
3-(5-bromo-2-methylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 115397726
3-(chloromethyl)-4-cyclopropyl-5-(3,5-dichlorophenyl)-1,2,4-triazole
CID 115397763
[5-(5-chloro-2-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 112593158
3-(chloromethyl)-4-cyclopropyl-5-(3,5-dibromophenyl)-1,2,4-triazole
CID 107981254
3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole
CID 115399222
3-(chloromethyl)-4-cyclopropyl-5-(2,4-difluoro-5-methylphenyl)-1,2,4-triazole
CID 113396615
[5-(4-bromo-2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 112593192
3-(bromomethyl)-5-(2-chloro-4-methylphenyl)-4-cyclopropyl-1,2,4-triazole
CID 106864691
3-(5-bromo-2-fluorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole
CID 113302391

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-chlorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole?
The IUPAC name of 3-(2-bromo-4-chlorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole (CID 114025481) is 3-(2-bromo-4-chlorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-bromo-4-chlorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole?
The canonical SMILES for 3-(2-bromo-4-chlorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole is ClCc1nnc(-c2ccc(Cl)cc2Br)n1C1CC1.
What is the InChIKey of 3-(2-bromo-4-chlorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole?
The InChIKey is LHPVZXAYCVLBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrCl2N3/c13-10-5-7(15)1-4-9(10)12-17-16-11(6-14)18(12)8-2-3-8/h1,4-5,8H,2-3,6H2.
What are the key properties of 3-(2-bromo-4-chlorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole?
3-(2-bromo-4-chlorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole has a molecular weight of 347.04 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-chlorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole is sourced from PubChem (CID 114025481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).