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

C13H14ClF2N3 — CID 113301986

IUPAC4-tert-butyl-3-(chloromethyl)-5-(2,4-difluorophenyl)-1,2,4-triazole
SMILESCC(C)(C)n1c(CCl)nnc1-c1ccc(F)cc1F
InChIInChI=1S/C13H14ClF2N3/c1-13(2,3)19-11(7-14)17-18-12(19)9-5-4-8(15)6-10(9)16/h4-6H,7H2,1-3H3
InChIKeyZNUIQHALRWYTPA-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.72
Rot. Bonds2

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

4-tert-butyl-3-(chloromethyl)-5-(2,4-difluorophenyl)-1,2,4-triazole (PubChem CID 113301986) has the molecular formula C13H14ClF2N3 and a molecular weight of 285.73 g/mol. Its IUPAC name is 4-tert-butyl-3-(chloromethyl)-5-(2,4-difluorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3-(chloromethyl)-5-(2,4-difluorophenyl)-1,2,4-triazole
PubChem CID113301986
Molecular FormulaC13H14ClF2N3
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name4-tert-butyl-3-(chloromethyl)-5-(2,4-difluorophenyl)-1,2,4-triazole
SMILESCC(C)(C)n1c(CCl)nnc1-c1ccc(F)cc1F
InChIInChI=1S/C13H14ClF2N3/c1-13(2,3)19-11(7-14)17-18-12(19)9-5-4-8(15)6-10(9)16/h4-6H,7H2,1-3H3
InChIKeyZNUIQHALRWYTPA-UHFFFAOYSA-N
XLogP3.72
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.72
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

4-tert-butyl-3-(chloromethyl)-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole
CID 113302014
4-tert-butyl-3-(chloromethyl)-5-(2,4-dichlorophenyl)-1,2,4-triazole
CID 115397876
[5-(2-bromo-5-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine
CID 112593408
4-tert-butyl-3-(chloromethyl)-5-(2,3-dichlorophenyl)-1,2,4-triazole
CID 115397973
4-tert-butyl-3-(chloromethyl)-5-(3,4-dimethylphenyl)-1,2,4-triazole
CID 113302026
3-(4-bromo-3-methylphenyl)-4-tert-butyl-5-(chloromethyl)-1,2,4-triazole
CID 113397076
[4-tert-butyl-5-(2-fluoro-5-methylphenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593345
3-(chloromethyl)-5-(4-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole
CID 113400434
3-(4-bromo-2-fluorophenyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113302206
3-(bromomethyl)-5-(2,4-difluorophenyl)-4-propyl-1,2,4-triazole
CID 113302498
3-(chloromethyl)-4-ethyl-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole
CID 115398129
[5-(2-bromo-3-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol
CID 115396431

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(chloromethyl)-5-(2,4-difluorophenyl)-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3-(chloromethyl)-5-(2,4-difluorophenyl)-1,2,4-triazole (CID 113301986) is 4-tert-butyl-3-(chloromethyl)-5-(2,4-difluorophenyl)-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3-(chloromethyl)-5-(2,4-difluorophenyl)-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3-(chloromethyl)-5-(2,4-difluorophenyl)-1,2,4-triazole is CC(C)(C)n1c(CCl)nnc1-c1ccc(F)cc1F.
What is the InChIKey of 4-tert-butyl-3-(chloromethyl)-5-(2,4-difluorophenyl)-1,2,4-triazole?
The InChIKey is ZNUIQHALRWYTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2N3/c1-13(2,3)19-11(7-14)17-18-12(19)9-5-4-8(15)6-10(9)16/h4-6H,7H2,1-3H3.
What are the key properties of 4-tert-butyl-3-(chloromethyl)-5-(2,4-difluorophenyl)-1,2,4-triazole?
4-tert-butyl-3-(chloromethyl)-5-(2,4-difluorophenyl)-1,2,4-triazole has a molecular weight of 285.73 g/mol, XLogP of 3.72, 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-(2,4-difluorophenyl)-1,2,4-triazole is sourced from PubChem (CID 113301986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).