3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-chloromethyl]-4-methyl-1,2,4-triazole

C14H13BrClF2N3 — CID 164869081

IUPAC3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-chloromethyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1C(Cl)C1(c2cccc(Br)c2)CC(F)(F)C1
InChIInChI=1S/C14H13BrClF2N3/c1-21-8-19-20-12(21)11(16)13(6-14(17,18)7-13)9-3-2-4-10(15)5-9/h2-5,8,11H,6-7H2,1H3
InChIKeyQCIJORYIGMXVNF-UHFFFAOYSA-N
MW376.63 g/mol
LogP4.22
Rot. Bonds3

About 3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-chloromethyl]-4-methyl-1,2,4-triazole

3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-chloromethyl]-4-methyl-1,2,4-triazole (PubChem CID 164869081) has the molecular formula C14H13BrClF2N3 and a molecular weight of 376.63 g/mol. Its IUPAC name is 3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-chloromethyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-chloromethyl]-4-methyl-1,2,4-triazole
PubChem CID164869081
Molecular FormulaC14H13BrClF2N3
Molecular Weight376.63 g/mol
Exact Mass374.99
IUPAC Name3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-chloromethyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1C(Cl)C1(c2cccc(Br)c2)CC(F)(F)C1
InChIInChI=1S/C14H13BrClF2N3/c1-21-8-19-20-12(21)11(16)13(6-14(17,18)7-13)9-3-2-4-10(15)5-9/h2-5,8,11H,6-7H2,1H3
InChIKeyQCIJORYIGMXVNF-UHFFFAOYSA-N
XLogP4.22
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.63
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-chloromethyl]-4-methyl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-chloromethyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-chloromethyl]-4-methyl-1,2,4-triazole (CID 164869081) is 3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-chloromethyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-chloromethyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-chloromethyl]-4-methyl-1,2,4-triazole is Cn1cnnc1C(Cl)C1(c2cccc(Br)c2)CC(F)(F)C1.
What is the InChIKey of 3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-chloromethyl]-4-methyl-1,2,4-triazole?
The InChIKey is QCIJORYIGMXVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClF2N3/c1-21-8-19-20-12(21)11(16)13(6-14(17,18)7-13)9-3-2-4-10(15)5-9/h2-5,8,11H,6-7H2,1H3.
What are the key properties of 3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-chloromethyl]-4-methyl-1,2,4-triazole?
3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-chloromethyl]-4-methyl-1,2,4-triazole has a molecular weight of 376.63 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-chloromethyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 164869081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).