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

C12H9BrClF2N3 — CID 82773403

IUPAC3-(bromomethyl)-5-(4-chloro-2,5-difluorophenyl)-4-cyclopropyl-1,2,4-triazole
SMILESFc1cc(-c2nnc(CBr)n2C2CC2)c(F)cc1Cl
InChIInChI=1S/C12H9BrClF2N3/c13-5-11-17-18-12(19(11)6-1-2-6)7-3-10(16)8(14)4-9(7)15/h3-4,6H,1-2,5H2
InChIKeyUMGAMCNJWASOJP-UHFFFAOYSA-N
MW348.58 g/mol
LogP4.11
Rot. Bonds3

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

3-(bromomethyl)-5-(4-chloro-2,5-difluorophenyl)-4-cyclopropyl-1,2,4-triazole (PubChem CID 82773403) has the molecular formula C12H9BrClF2N3 and a molecular weight of 348.58 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(4-chloro-2,5-difluorophenyl)-4-cyclopropyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(4-chloro-2,5-difluorophenyl)-4-cyclopropyl-1,2,4-triazole
PubChem CID82773403
Molecular FormulaC12H9BrClF2N3
Molecular Weight348.58 g/mol
Exact Mass346.96
IUPAC Name3-(bromomethyl)-5-(4-chloro-2,5-difluorophenyl)-4-cyclopropyl-1,2,4-triazole
SMILESFc1cc(-c2nnc(CBr)n2C2CC2)c(F)cc1Cl
InChIInChI=1S/C12H9BrClF2N3/c13-5-11-17-18-12(19(11)6-1-2-6)7-3-10(16)8(14)4-9(7)15/h3-4,6H,1-2,5H2
InChIKeyUMGAMCNJWASOJP-UHFFFAOYSA-N
XLogP4.11
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.58
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(4-chloro-2,5-difluorophenyl)-4-cyclopropyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(4-chloro-2,5-difluorophenyl)-4-cyclopropyl-1,2,4-triazole (CID 82773403) is 3-(bromomethyl)-5-(4-chloro-2,5-difluorophenyl)-4-cyclopropyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(4-chloro-2,5-difluorophenyl)-4-cyclopropyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(4-chloro-2,5-difluorophenyl)-4-cyclopropyl-1,2,4-triazole is Fc1cc(-c2nnc(CBr)n2C2CC2)c(F)cc1Cl.
What is the InChIKey of 3-(bromomethyl)-5-(4-chloro-2,5-difluorophenyl)-4-cyclopropyl-1,2,4-triazole?
The InChIKey is UMGAMCNJWASOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClF2N3/c13-5-11-17-18-12(19(11)6-1-2-6)7-3-10(16)8(14)4-9(7)15/h3-4,6H,1-2,5H2.
What are the key properties of 3-(bromomethyl)-5-(4-chloro-2,5-difluorophenyl)-4-cyclopropyl-1,2,4-triazole?
3-(bromomethyl)-5-(4-chloro-2,5-difluorophenyl)-4-cyclopropyl-1,2,4-triazole has a molecular weight of 348.58 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(4-chloro-2,5-difluorophenyl)-4-cyclopropyl-1,2,4-triazole is sourced from PubChem (CID 82773403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).