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

C12H19F2N3O — CID 103208750

IUPAC3-cyclohexyl-5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole
SMILESFC(F)COCCc1nc(C2CCCCC2)n[nH]1
InChIInChI=1S/C12H19F2N3O/c13-10(14)8-18-7-6-11-15-12(17-16-11)9-4-2-1-3-5-9/h9-10H,1-8H2,(H,15,16,17)
InChIKeyBIOQYQWJAHOYBG-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.68
Rot. Bonds6

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

3-cyclohexyl-5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole (PubChem CID 103208750) has the molecular formula C12H19F2N3O and a molecular weight of 259.30 g/mol. Its IUPAC name is 3-cyclohexyl-5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclohexyl-5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole
PubChem CID103208750
Molecular FormulaC12H19F2N3O
Molecular Weight259.30 g/mol
Exact Mass259.15
IUPAC Name3-cyclohexyl-5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole
SMILESFC(F)COCCc1nc(C2CCCCC2)n[nH]1
InChIInChI=1S/C12H19F2N3O/c13-10(14)8-18-7-6-11-15-12(17-16-11)9-4-2-1-3-5-9/h9-10H,1-8H2,(H,15,16,17)
InChIKeyBIOQYQWJAHOYBG-UHFFFAOYSA-N
XLogP2.68
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.68
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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Related Compounds

5-octan-3-yl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 142797788
5-(difluoromethyl)-3-dodecan-6-yl-1H-1,2,4-triazole
CID 169624953
3-(trifluoromethyl)-5-undecan-6-yl-1H-1,2,4-triazole
CID 169624955
5-(difluoromethyl)-3-heptan-3-yl-1H-1,2,4-triazole
CID 169625280
3-(2,2-difluoroethoxy)-5-pentan-2-yl-1H-1,2,4-triazole
CID 170255814
5-cyclohexyl-3-(difluoromethyl)-1H-1,2,4-triazole
CID 61338324
3-cyclohexyl-5-(trifluoromethyl)-4H-1,2,4-triazole
CID 61338517
3-cyclohexyl-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
CID 61338711
5-cyclohexyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole
CID 61338896
3-cyclohexyl-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole
CID 65709753
5-cyclohexyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole
CID 79659739
5-cyclohexyl-3-[3-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole
CID 81929343

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole?
The IUPAC name of 3-cyclohexyl-5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole (CID 103208750) is 3-cyclohexyl-5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-cyclohexyl-5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-cyclohexyl-5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole is FC(F)COCCc1nc(C2CCCCC2)n[nH]1.
What is the InChIKey of 3-cyclohexyl-5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole?
The InChIKey is BIOQYQWJAHOYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N3O/c13-10(14)8-18-7-6-11-15-12(17-16-11)9-4-2-1-3-5-9/h9-10H,1-8H2,(H,15,16,17).
What are the key properties of 3-cyclohexyl-5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole?
3-cyclohexyl-5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole has a molecular weight of 259.30 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole is sourced from PubChem (CID 103208750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).