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

C9H11ClF3N3O — CID 63827794

IUPAC3-chloro-5-cyclopropyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
SMILESFC(F)(F)COCCn1c(Cl)nnc1C1CC1
InChIInChI=1S/C9H11ClF3N3O/c10-8-15-14-7(6-1-2-6)16(8)3-4-17-5-9(11,12)13/h6H,1-5H2
InChIKeyMLYJJTCMDSRSCT-UHFFFAOYSA-N
MW269.65 g/mol
LogP2.39
Rot. Bonds5

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

3-chloro-5-cyclopropyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole (PubChem CID 63827794) has the molecular formula C9H11ClF3N3O and a molecular weight of 269.65 g/mol. Its IUPAC name is 3-chloro-5-cyclopropyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-cyclopropyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
PubChem CID63827794
Molecular FormulaC9H11ClF3N3O
Molecular Weight269.65 g/mol
Exact Mass269.05
IUPAC Name3-chloro-5-cyclopropyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
SMILESFC(F)(F)COCCn1c(Cl)nnc1C1CC1
InChIInChI=1S/C9H11ClF3N3O/c10-8-15-14-7(6-1-2-6)16(8)3-4-17-5-9(11,12)13/h6H,1-5H2
InChIKeyMLYJJTCMDSRSCT-UHFFFAOYSA-N
XLogP2.39
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.65
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-cyclopropyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The IUPAC name of 3-chloro-5-cyclopropyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole (CID 63827794) is 3-chloro-5-cyclopropyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-cyclopropyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-cyclopropyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole is FC(F)(F)COCCn1c(Cl)nnc1C1CC1.
What is the InChIKey of 3-chloro-5-cyclopropyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The InChIKey is MLYJJTCMDSRSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3N3O/c10-8-15-14-7(6-1-2-6)16(8)3-4-17-5-9(11,12)13/h6H,1-5H2.
What are the key properties of 3-chloro-5-cyclopropyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
3-chloro-5-cyclopropyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole has a molecular weight of 269.65 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-cyclopropyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole is sourced from PubChem (CID 63827794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).