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

C7H11F2N3O — CID 103208733

IUPAC3-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(CCOCC(F)F)n[nH]1
InChIInChI=1S/C7H11F2N3O/c1-5-10-7(12-11-5)2-3-13-4-6(8)9/h6H,2-4H2,1H3,(H,10,11,12)
InChIKeyUIONRPLCBGUGNE-UHFFFAOYSA-N
MW191.18 g/mol
LogP0.94
Rot. Bonds5

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

3-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-1,2,4-triazole (PubChem CID 103208733) has the molecular formula C7H11F2N3O and a molecular weight of 191.18 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-1,2,4-triazole
PubChem CID103208733
Molecular FormulaC7H11F2N3O
Molecular Weight191.18 g/mol
Exact Mass191.09
IUPAC Name3-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(CCOCC(F)F)n[nH]1
InChIInChI=1S/C7H11F2N3O/c1-5-10-7(12-11-5)2-3-13-4-6(8)9/h6H,2-4H2,1H3,(H,10,11,12)
InChIKeyUIONRPLCBGUGNE-UHFFFAOYSA-N
XLogP0.94
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.18
LogP ≤ 50.94
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-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-1,2,4-triazole (CID 103208733) is 3-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-1,2,4-triazole is Cc1nc(CCOCC(F)F)n[nH]1.
What is the InChIKey of 3-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-1,2,4-triazole?
The InChIKey is UIONRPLCBGUGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2N3O/c1-5-10-7(12-11-5)2-3-13-4-6(8)9/h6H,2-4H2,1H3,(H,10,11,12).
What are the key properties of 3-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-1,2,4-triazole?
3-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-1,2,4-triazole has a molecular weight of 191.18 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 103208733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).