[4-(2-methoxyethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanamine

C8H11F5N4O — CID 112592780

IUPAC[4-(2-methoxyethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanamine
SMILESCOCCn1c(CN)nnc1C(F)(F)C(F)(F)F
InChIInChI=1S/C8H11F5N4O/c1-18-3-2-17-5(4-14)15-16-6(17)7(9,10)8(11,12)13/h2-4,14H2,1H3
InChIKeyBBZMMXLOBCLIMT-UHFFFAOYSA-N
MW274.19 g/mol
LogP1.04
Rot. Bonds5

About [4-(2-methoxyethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanamine

[4-(2-methoxyethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 112592780) has the molecular formula C8H11F5N4O and a molecular weight of 274.19 g/mol. Its IUPAC name is [4-(2-methoxyethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-(2-methoxyethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID112592780
Molecular FormulaC8H11F5N4O
Molecular Weight274.19 g/mol
Exact Mass274.09
IUPAC Name[4-(2-methoxyethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanamine
SMILESCOCCn1c(CN)nnc1C(F)(F)C(F)(F)F
InChIInChI=1S/C8H11F5N4O/c1-18-3-2-17-5(4-14)15-16-6(17)7(9,10)8(11,12)13/h2-4,14H2,1H3
InChIKeyBBZMMXLOBCLIMT-UHFFFAOYSA-N
XLogP1.04
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(2-methoxyethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanamine with MolForge

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Related Compounds

[4-(2-methoxyethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine
CID 112592777
[4-(2-methoxyethyl)-5-pentyl-1,2,4-triazol-3-yl]methanamine
CID 112592767
[4-(2-methoxyethyl)-5-(2,4,4-trimethylpentyl)-1,2,4-triazol-3-yl]methanamine
CID 112592807
[4-(2-methoxyethyl)-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115943970
3-[5-(aminomethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91790687
3-(bromomethyl)-4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
CID 115399626
[5-(5-fluoro-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
CID 112592799
(5-tert-butyl-4-ethyl-1,2,4-triazol-3-yl)methanamine
CID 112593472
3-(bromomethyl)-4-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 115398865
[4-(2-methoxyethyl)-5-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]methanamine
CID 115943942
3-(1,1-difluoropropyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 165465980
[4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine
CID 103213774

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-(2-methoxyethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanamine (CID 112592780) is [4-(2-methoxyethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-(2-methoxyethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-(2-methoxyethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanamine is COCCn1c(CN)nnc1C(F)(F)C(F)(F)F.
What is the InChIKey of [4-(2-methoxyethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is BBZMMXLOBCLIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F5N4O/c1-18-3-2-17-5(4-14)15-16-6(17)7(9,10)8(11,12)13/h2-4,14H2,1H3.
What are the key properties of [4-(2-methoxyethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanamine?
[4-(2-methoxyethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 274.19 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 112592780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).