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

C9H13ClF3N3 — CID 115397867

IUPAC4-tert-butyl-3-(chloromethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCC(C)(C)n1c(CCl)nnc1CC(F)(F)F
InChIInChI=1S/C9H13ClF3N3/c1-8(2,3)16-6(4-9(11,12)13)14-15-7(16)5-10/h4-5H2,1-3H3
InChIKeyZJWUQVYLAVQOJT-UHFFFAOYSA-N
MW255.67 g/mol
LogP2.88
Rot. Bonds2

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

4-tert-butyl-3-(chloromethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 115397867) has the molecular formula C9H13ClF3N3 and a molecular weight of 255.67 g/mol. Its IUPAC name is 4-tert-butyl-3-(chloromethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3-(chloromethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID115397867
Molecular FormulaC9H13ClF3N3
Molecular Weight255.67 g/mol
Exact Mass255.08
IUPAC Name4-tert-butyl-3-(chloromethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCC(C)(C)n1c(CCl)nnc1CC(F)(F)F
InChIInChI=1S/C9H13ClF3N3/c1-8(2,3)16-6(4-9(11,12)13)14-15-7(16)5-10/h4-5H2,1-3H3
InChIKeyZJWUQVYLAVQOJT-UHFFFAOYSA-N
XLogP2.88
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.67
LogP ≤ 52.88
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-Methyl-5-propan-2-yl-4-(trifluoromethyl)-1,2,4-triazole
CID 169246683
3-(Chloromethyl)-5-methyl-4-(trifluoromethyl)-1,2,4-triazole
CID 68118604
4-Tert-butyl-3-(chloromethyl)-5-(4,4-difluorocyclohexyl)-1,2,4-triazole
CID 81934697
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
3-(Chloromethyl)-4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole
CID 103311303
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-methyl-1,2,4-triazole
CID 103311305
3-(Chloromethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole
CID 103311306
3-Chloro-5-propan-2-yl-4-(4,4,4-trifluorobutan-2-yl)-1,2,4-triazole
CID 105927928
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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(chloromethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3-(chloromethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 115397867) is 4-tert-butyl-3-(chloromethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3-(chloromethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3-(chloromethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazole is CC(C)(C)n1c(CCl)nnc1CC(F)(F)F.
What is the InChIKey of 4-tert-butyl-3-(chloromethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is ZJWUQVYLAVQOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF3N3/c1-8(2,3)16-6(4-9(11,12)13)14-15-7(16)5-10/h4-5H2,1-3H3.
What are the key properties of 4-tert-butyl-3-(chloromethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazole?
4-tert-butyl-3-(chloromethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 255.67 g/mol, XLogP of 2.88, 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-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 115397867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).