4-methyl-2-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]-1,2,4-triazol-3-one

C8H10F5N3O2 — CID 86818480

IUPAC4-methyl-2-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]-1,2,4-triazol-3-one
SMILESCn1cnn(CCOCC(F)(F)C(F)(F)F)c1=O
InChIInChI=1S/C8H10F5N3O2/c1-15-5-14-16(6(15)17)2-3-18-4-7(9,10)8(11,12)13/h5H,2-4H2,1H3
InChIKeyOOBHQOQHBACXDK-UHFFFAOYSA-N
MW275.18 g/mol
LogP0.80
Rot. Bonds5

About 4-methyl-2-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]-1,2,4-triazol-3-one

4-methyl-2-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]-1,2,4-triazol-3-one (PubChem CID 86818480) has the molecular formula C8H10F5N3O2 and a molecular weight of 275.18 g/mol. Its IUPAC name is 4-methyl-2-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]-1,2,4-triazol-3-one
PubChem CID86818480
Molecular FormulaC8H10F5N3O2
Molecular Weight275.18 g/mol
Exact Mass275.07
IUPAC Name4-methyl-2-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]-1,2,4-triazol-3-one
SMILESCn1cnn(CCOCC(F)(F)C(F)(F)F)c1=O
InChIInChI=1S/C8H10F5N3O2/c1-15-5-14-16(6(15)17)2-3-18-4-7(9,10)8(11,12)13/h5H,2-4H2,1H3
InChIKeyOOBHQOQHBACXDK-UHFFFAOYSA-N
XLogP0.80
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-methyl-2-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methoxyethyl)-4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5(4H)-one
CID 73167699
1-(2-ethoxyethyl)-4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5(4H)-one
CID 90542320
4-Methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-one
CID 115773655
4-Methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-one
CID 115774430
4-Methyl-2-[2-(trifluoromethoxy)ethyl]-1,2,4-triazol-3-one
CID 116626818
2-[2-(2-Methoxyethoxy)ethyl]-4-methyl-1,2,4-triazol-3-one
CID 84600021
2-[2-(3-Methoxypropoxy)ethyl]-4-methyl-1,2,4-triazol-3-one
CID 103184213
4-Methyl-2-[2-(2-methylpropoxy)ethyl]-1,2,4-triazol-3-one
CID 106458101
4-Methyl-2-(2-propoxyethyl)-1,2,4-triazol-3-one
CID 106458102
2-(2-Ethoxyethyl)-4-methyl-1,2,4-triazol-3-one
CID 115773656
4-Methyl-2-(2-propan-2-yloxyethyl)-1,2,4-triazol-3-one
CID 115773684
2-(2-Butoxyethyl)-4-methyl-1,2,4-triazol-3-one
CID 116626788

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]-1,2,4-triazol-3-one (CID 86818480) is 4-methyl-2-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]-1,2,4-triazol-3-one is Cn1cnn(CCOCC(F)(F)C(F)(F)F)c1=O.
What is the InChIKey of 4-methyl-2-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]-1,2,4-triazol-3-one?
The InChIKey is OOBHQOQHBACXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F5N3O2/c1-15-5-14-16(6(15)17)2-3-18-4-7(9,10)8(11,12)13/h5H,2-4H2,1H3.
What are the key properties of 4-methyl-2-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]-1,2,4-triazol-3-one?
4-methyl-2-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]-1,2,4-triazol-3-one has a molecular weight of 275.18 g/mol, XLogP of 0.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 86818480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).