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

C10H17ClFN3 — CID 130561810

IUPAC4-tert-butyl-3-(chloromethyl)-5-(2-fluoropropan-2-yl)-1,2,4-triazole
SMILESCC(C)(F)c1nnc(CCl)n1C(C)(C)C
InChIInChI=1S/C10H17ClFN3/c1-9(2,3)15-7(6-11)13-14-8(15)10(4,5)12/h6H2,1-5H3
InChIKeyPMBWBYUEAZPOAE-UHFFFAOYSA-N
MW233.72 g/mol
LogP2.98
Rot. Bonds2

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

4-tert-butyl-3-(chloromethyl)-5-(2-fluoropropan-2-yl)-1,2,4-triazole (PubChem CID 130561810) has the molecular formula C10H17ClFN3 and a molecular weight of 233.72 g/mol. Its IUPAC name is 4-tert-butyl-3-(chloromethyl)-5-(2-fluoropropan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3-(chloromethyl)-5-(2-fluoropropan-2-yl)-1,2,4-triazole
PubChem CID130561810
Molecular FormulaC10H17ClFN3
Molecular Weight233.72 g/mol
Exact Mass233.11
IUPAC Name4-tert-butyl-3-(chloromethyl)-5-(2-fluoropropan-2-yl)-1,2,4-triazole
SMILESCC(C)(F)c1nnc(CCl)n1C(C)(C)C
InChIInChI=1S/C10H17ClFN3/c1-9(2,3)15-7(6-11)13-14-8(15)10(4,5)12/h6H2,1-5H3
InChIKeyPMBWBYUEAZPOAE-UHFFFAOYSA-N
XLogP2.98
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.72
LogP ≤ 52.98
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)-5-ethyl-4-methyl-4H-1,2,4-triazole
CID 23462226
4-Tert-butyl-3-chloro-5-methyl-1,2,4-triazole
CID 63383526
4-Tert-butyl-3-fluoro-5-methyl-1,2,4-triazole
CID 146378679
4-Tert-butyl-3-(chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole
CID 103213683
4-Tert-butyl-3-(chloromethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213684
4-Tert-butyl-3-(chloromethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole
CID 103311304
3-(Chloromethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole
CID 103311306
3-Chloro-5-ethyl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole
CID 106215622
3-Chloro-5-propan-2-yl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole
CID 106215626
3-Chloro-5-propyl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole
CID 106215633
3-(Chloromethyl)-4-(2-methylpropyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
CID 113302205
3-(Chloromethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-propan-2-yl-1,2,4-triazole
CID 113801394

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(chloromethyl)-5-(2-fluoropropan-2-yl)-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3-(chloromethyl)-5-(2-fluoropropan-2-yl)-1,2,4-triazole (CID 130561810) is 4-tert-butyl-3-(chloromethyl)-5-(2-fluoropropan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3-(chloromethyl)-5-(2-fluoropropan-2-yl)-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3-(chloromethyl)-5-(2-fluoropropan-2-yl)-1,2,4-triazole is CC(C)(F)c1nnc(CCl)n1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-3-(chloromethyl)-5-(2-fluoropropan-2-yl)-1,2,4-triazole?
The InChIKey is PMBWBYUEAZPOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClFN3/c1-9(2,3)15-7(6-11)13-14-8(15)10(4,5)12/h6H2,1-5H3.
What are the key properties of 4-tert-butyl-3-(chloromethyl)-5-(2-fluoropropan-2-yl)-1,2,4-triazole?
4-tert-butyl-3-(chloromethyl)-5-(2-fluoropropan-2-yl)-1,2,4-triazole has a molecular weight of 233.72 g/mol, XLogP of 2.98, 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-fluoropropan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 130561810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).