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

C6H7ClF3N3O — CID 103151176

IUPAC3-chloro-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole
SMILESFC(F)(F)COCCc1nc(Cl)n[nH]1
InChIInChI=1S/C6H7ClF3N3O/c7-5-11-4(12-13-5)1-2-14-3-6(8,9)10/h1-3H2,(H,11,12,13)
InChIKeyHEBDOLJCPMSMPJ-UHFFFAOYSA-N
MW229.59 g/mol
LogP1.58
Rot. Bonds4

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

3-chloro-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole (PubChem CID 103151176) has the molecular formula C6H7ClF3N3O and a molecular weight of 229.59 g/mol. Its IUPAC name is 3-chloro-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole
PubChem CID103151176
Molecular FormulaC6H7ClF3N3O
Molecular Weight229.59 g/mol
Exact Mass229.02
IUPAC Name3-chloro-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole
SMILESFC(F)(F)COCCc1nc(Cl)n[nH]1
InChIInChI=1S/C6H7ClF3N3O/c7-5-11-4(12-13-5)1-2-14-3-6(8,9)10/h1-3H2,(H,11,12,13)
InChIKeyHEBDOLJCPMSMPJ-UHFFFAOYSA-N
XLogP1.58
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.59
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole?
The IUPAC name of 3-chloro-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole (CID 103151176) is 3-chloro-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole is FC(F)(F)COCCc1nc(Cl)n[nH]1.
What is the InChIKey of 3-chloro-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole?
The InChIKey is HEBDOLJCPMSMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClF3N3O/c7-5-11-4(12-13-5)1-2-14-3-6(8,9)10/h1-3H2,(H,11,12,13).
What are the key properties of 3-chloro-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole?
3-chloro-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole has a molecular weight of 229.59 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole is sourced from PubChem (CID 103151176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).