2,4-diethyl-3-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole

C8H12F5N3 — CID 87805897

IUPAC2,4-diethyl-3-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole
SMILESCCN1C=NN(CC)C1C(F)(F)C(F)(F)F
InChIInChI=1S/C8H12F5N3/c1-3-15-5-14-16(4-2)6(15)7(9,10)8(11,12)13/h5-6H,3-4H2,1-2H3
InChIKeyQPCZWJFQIWBXHA-UHFFFAOYSA-N
MW245.19 g/mol
LogP2.11
Rot. Bonds3

About 2,4-diethyl-3-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole

2,4-diethyl-3-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole (PubChem CID 87805897) has the molecular formula C8H12F5N3 and a molecular weight of 245.19 g/mol. Its IUPAC name is 2,4-diethyl-3-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name2,4-diethyl-3-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole
PubChem CID87805897
Molecular FormulaC8H12F5N3
Molecular Weight245.19 g/mol
Exact Mass245.10
IUPAC Name2,4-diethyl-3-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole
SMILESCCN1C=NN(CC)C1C(F)(F)C(F)(F)F
InChIInChI=1S/C8H12F5N3/c1-3-15-5-14-16(4-2)6(15)7(9,10)8(11,12)13/h5-6H,3-4H2,1-2H3
InChIKeyQPCZWJFQIWBXHA-UHFFFAOYSA-N
XLogP2.11
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-diethyl-3-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole?
The IUPAC name of 2,4-diethyl-3-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole (CID 87805897) is 2,4-diethyl-3-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 2,4-diethyl-3-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole?
The canonical SMILES for 2,4-diethyl-3-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole is CCN1C=NN(CC)C1C(F)(F)C(F)(F)F.
What is the InChIKey of 2,4-diethyl-3-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole?
The InChIKey is QPCZWJFQIWBXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F5N3/c1-3-15-5-14-16(4-2)6(15)7(9,10)8(11,12)13/h5-6H,3-4H2,1-2H3.
What are the key properties of 2,4-diethyl-3-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole?
2,4-diethyl-3-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole has a molecular weight of 245.19 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diethyl-3-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 87805897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).