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

C6H8ClF2N3O — CID 103151177

IUPAC3-chloro-5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole
SMILESFC(F)COCCc1nc(Cl)n[nH]1
InChIInChI=1S/C6H8ClF2N3O/c7-6-10-5(11-12-6)1-2-13-3-4(8)9/h4H,1-3H2,(H,10,11,12)
InChIKeyLWLFLMCOJWIMQN-UHFFFAOYSA-N
MW211.60 g/mol
LogP1.28
Rot. Bonds5

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

3-chloro-5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole (PubChem CID 103151177) has the molecular formula C6H8ClF2N3O and a molecular weight of 211.60 g/mol. Its IUPAC name is 3-chloro-5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole
PubChem CID103151177
Molecular FormulaC6H8ClF2N3O
Molecular Weight211.60 g/mol
Exact Mass211.03
IUPAC Name3-chloro-5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole
SMILESFC(F)COCCc1nc(Cl)n[nH]1
InChIInChI=1S/C6H8ClF2N3O/c7-6-10-5(11-12-6)1-2-13-3-4(8)9/h4H,1-3H2,(H,10,11,12)
InChIKeyLWLFLMCOJWIMQN-UHFFFAOYSA-N
XLogP1.28
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.60
LogP ≤ 51.28
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-difluoroethoxy)ethyl]-1H-1,2,4-triazole?
The IUPAC name of 3-chloro-5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole (CID 103151177) is 3-chloro-5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole is FC(F)COCCc1nc(Cl)n[nH]1.
What is the InChIKey of 3-chloro-5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole?
The InChIKey is LWLFLMCOJWIMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClF2N3O/c7-6-10-5(11-12-6)1-2-13-3-4(8)9/h4H,1-3H2,(H,10,11,12).
What are the key properties of 3-chloro-5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole?
3-chloro-5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole has a molecular weight of 211.60 g/mol, XLogP of 1.28, 5 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-difluoroethoxy)ethyl]-1H-1,2,4-triazole is sourced from PubChem (CID 103151177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).