3-(chloromethyl)-4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole

C10H13ClF3N3O — CID 103213682

IUPAC3-(chloromethyl)-4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
SMILESFC(F)(F)COCCc1nnc(CCl)n1C1CC1
InChIInChI=1S/C10H13ClF3N3O/c11-5-9-16-15-8(17(9)7-1-2-7)3-4-18-6-10(12,13)14/h7H,1-6H2
InChIKeyKVGTUSRJXWRNBN-UHFFFAOYSA-N
MW283.68 g/mol
LogP2.47
Rot. Bonds6

About 3-(chloromethyl)-4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole

3-(chloromethyl)-4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole (PubChem CID 103213682) has the molecular formula C10H13ClF3N3O and a molecular weight of 283.68 g/mol. Its IUPAC name is 3-(chloromethyl)-4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
PubChem CID103213682
Molecular FormulaC10H13ClF3N3O
Molecular Weight283.68 g/mol
Exact Mass283.07
IUPAC Name3-(chloromethyl)-4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
SMILESFC(F)(F)COCCc1nnc(CCl)n1C1CC1
InChIInChI=1S/C10H13ClF3N3O/c11-5-9-16-15-8(17(9)7-1-2-7)3-4-18-6-10(12,13)14/h7H,1-6H2
InChIKeyKVGTUSRJXWRNBN-UHFFFAOYSA-N
XLogP2.47
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.68
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(Chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazole
CID 65617898
[4-Cyclopropyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
CID 103213634
4-Cyclopropyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213657
4-Cyclopropyl-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole
CID 103213658
3-(Chloromethyl)-4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213677
3-(Chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole
CID 103213678
3-(Chloromethyl)-4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
CID 103213679
3-(Chloromethyl)-4-cyclopropyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole
CID 103213680
3-(Chloromethyl)-4-cyclopropyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
CID 103213681
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)-5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole
CID 103213685

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole (CID 103213682) is 3-(chloromethyl)-4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole is FC(F)(F)COCCc1nnc(CCl)n1C1CC1.
What is the InChIKey of 3-(chloromethyl)-4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The InChIKey is KVGTUSRJXWRNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClF3N3O/c11-5-9-16-15-8(17(9)7-1-2-7)3-4-18-6-10(12,13)14/h7H,1-6H2.
What are the key properties of 3-(chloromethyl)-4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
3-(chloromethyl)-4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole has a molecular weight of 283.68 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole is sourced from PubChem (CID 103213682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).