3-(4-bromo-2-fluorophenyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole

C13H14BrClFN3 — CID 113302206

IUPAC3-(4-bromo-2-fluorophenyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1c(CCl)nnc1-c1ccc(Br)cc1F
InChIInChI=1S/C13H14BrClFN3/c1-8(2)7-19-12(6-15)17-18-13(19)10-4-3-9(14)5-11(10)16/h3-5,8H,6-7H2,1-2H3
InChIKeyYAZXSFSNOFCJRO-UHFFFAOYSA-N
MW346.63 g/mol
LogP4.24
Rot. Bonds4

About 3-(4-bromo-2-fluorophenyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole

3-(4-bromo-2-fluorophenyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 113302206) has the molecular formula C13H14BrClFN3 and a molecular weight of 346.63 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID113302206
Molecular FormulaC13H14BrClFN3
Molecular Weight346.63 g/mol
Exact Mass345.00
IUPAC Name3-(4-bromo-2-fluorophenyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1c(CCl)nnc1-c1ccc(Br)cc1F
InChIInChI=1S/C13H14BrClFN3/c1-8(2)7-19-12(6-15)17-18-13(19)10-4-3-9(14)5-11(10)16/h3-5,8H,6-7H2,1-2H3
InChIKeyYAZXSFSNOFCJRO-UHFFFAOYSA-N
XLogP4.24
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.63
LogP ≤ 54.24
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-(chloromethyl)-4-(2-methylpropyl)-5-(2,3,4-trifluorophenyl)-1,2,4-triazole
CID 115398567
3-(chloromethyl)-5-(3-fluoro-4-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398693
[5-(2-fluoro-4-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 112594195
3-(chloromethyl)-5-(2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398656
3-(chloromethyl)-5-(4-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113302170
[5-(2-fluoro-4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 102885893
3-(chloromethyl)-5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398690
3-(bromomethyl)-5-(2,5-difluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113302600
6-bromo-2-(chloromethyl)-1-(2-methylpropyl)benzimidazole
CID 65345262
3-(chloromethyl)-5-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 115398566
3-(chloromethyl)-5-(3-chloro-4-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398606
[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
CID 115397101

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole (CID 113302206) is 3-(4-bromo-2-fluorophenyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole is CC(C)Cn1c(CCl)nnc1-c1ccc(Br)cc1F.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is YAZXSFSNOFCJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClFN3/c1-8(2)7-19-12(6-15)17-18-13(19)10-4-3-9(14)5-11(10)16/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 3-(4-bromo-2-fluorophenyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole?
3-(4-bromo-2-fluorophenyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 346.63 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 113302206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).