5-methyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole

C5H5F4N3 — CID 79660902

IUPAC5-methyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole
SMILESCc1nc(C(F)(F)C(F)F)n[nH]1
InChIInChI=1S/C5H5F4N3/c1-2-10-4(12-11-2)5(8,9)3(6)7/h3H,1H3,(H,10,11,12)
InChIKeyJUXFSGGCIIOSBE-UHFFFAOYSA-N
MW183.11 g/mol
LogP1.47
Rot. Bonds2

About 5-methyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole

5-methyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole (PubChem CID 79660902) has the molecular formula C5H5F4N3 and a molecular weight of 183.11 g/mol. Its IUPAC name is 5-methyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole
PubChem CID79660902
Molecular FormulaC5H5F4N3
Molecular Weight183.11 g/mol
Exact Mass183.04
IUPAC Name5-methyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole
SMILESCc1nc(C(F)(F)C(F)F)n[nH]1
InChIInChI=1S/C5H5F4N3/c1-2-10-4(12-11-2)5(8,9)3(6)7/h3H,1H3,(H,10,11,12)
InChIKeyJUXFSGGCIIOSBE-UHFFFAOYSA-N
XLogP1.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.11
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-methyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole?
The IUPAC name of 5-methyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole (CID 79660902) is 5-methyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-methyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-methyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole is Cc1nc(C(F)(F)C(F)F)n[nH]1.
What is the InChIKey of 5-methyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole?
The InChIKey is JUXFSGGCIIOSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F4N3/c1-2-10-4(12-11-2)5(8,9)3(6)7/h3H,1H3,(H,10,11,12).
What are the key properties of 5-methyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole?
5-methyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole has a molecular weight of 183.11 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 79660902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).