4-tert-butyl-3-(chloromethyl)-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole

C14H17ClFN3 — CID 113302014

IUPAC4-tert-butyl-3-(chloromethyl)-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(F)cc1-c1nnc(CCl)n1C(C)(C)C
InChIInChI=1S/C14H17ClFN3/c1-9-5-6-10(16)7-11(9)13-18-17-12(8-15)19(13)14(2,3)4/h5-7H,8H2,1-4H3
InChIKeyGIDYOXTYMPJUSW-UHFFFAOYSA-N
MW281.76 g/mol
LogP3.89
Rot. Bonds2

About 4-tert-butyl-3-(chloromethyl)-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole

4-tert-butyl-3-(chloromethyl)-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole (PubChem CID 113302014) has the molecular formula C14H17ClFN3 and a molecular weight of 281.76 g/mol. Its IUPAC name is 4-tert-butyl-3-(chloromethyl)-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3-(chloromethyl)-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole
PubChem CID113302014
Molecular FormulaC14H17ClFN3
Molecular Weight281.76 g/mol
Exact Mass281.11
IUPAC Name4-tert-butyl-3-(chloromethyl)-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(F)cc1-c1nnc(CCl)n1C(C)(C)C
InChIInChI=1S/C14H17ClFN3/c1-9-5-6-10(16)7-11(9)13-18-17-12(8-15)19(13)14(2,3)4/h5-7H,8H2,1-4H3
InChIKeyGIDYOXTYMPJUSW-UHFFFAOYSA-N
XLogP3.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-3-(chloromethyl)-5-(5-fluoro-2-methylphenyl)-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

Related Compounds

4-tert-butyl-3-(chloromethyl)-5-(2,4-difluorophenyl)-1,2,4-triazole
CID 113301986
3-(chloromethyl)-4-ethyl-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole
CID 115398129
[5-(2-bromo-5-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine
CID 112593408
4-tert-butyl-3-(chloromethyl)-5-(3,4-dimethylphenyl)-1,2,4-triazole
CID 113302026
4-tert-butyl-3-(chloromethyl)-5-(2,4-dichlorophenyl)-1,2,4-triazole
CID 115397876
4-tert-butyl-3-(chloromethyl)-5-(2,3-dichlorophenyl)-1,2,4-triazole
CID 115397973
3-(4-bromo-3-methylphenyl)-4-tert-butyl-5-(chloromethyl)-1,2,4-triazole
CID 113397076
[5-(5-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396118
3-(chloromethyl)-5-(4-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole
CID 113400434
[5-(5-fluoro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 113301703
3-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 113301981
3-(chloromethyl)-5-(5-chloro-2-methylphenyl)-4-methyl-1,2,4-triazole
CID 82890305

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(chloromethyl)-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3-(chloromethyl)-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole (CID 113302014) is 4-tert-butyl-3-(chloromethyl)-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3-(chloromethyl)-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3-(chloromethyl)-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole is Cc1ccc(F)cc1-c1nnc(CCl)n1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-3-(chloromethyl)-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole?
The InChIKey is GIDYOXTYMPJUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3/c1-9-5-6-10(16)7-11(9)13-18-17-12(8-15)19(13)14(2,3)4/h5-7H,8H2,1-4H3.
What are the key properties of 4-tert-butyl-3-(chloromethyl)-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole?
4-tert-butyl-3-(chloromethyl)-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole has a molecular weight of 281.76 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(chloromethyl)-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 113302014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).