1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole

C5H4F5N3 — CID 23149170

IUPAC1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
SMILESCn1cnc(C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C5H4F5N3/c1-13-2-11-3(12-13)4(6,7)5(8,9)10/h2H,1H3
InChIKeyJMEYLEPZRSGFDH-UHFFFAOYSA-N
MW201.10 g/mol
LogP1.47
Rot. Bonds1

About 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole

1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole (PubChem CID 23149170) has the molecular formula C5H4F5N3 and a molecular weight of 201.10 g/mol. Its IUPAC name is 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
PubChem CID23149170
Molecular FormulaC5H4F5N3
Molecular Weight201.10 g/mol
Exact Mass201.03
IUPAC Name1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
SMILESCn1cnc(C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C5H4F5N3/c1-13-2-11-3(12-13)4(6,7)5(8,9)10/h2H,1H3
InChIKeyJMEYLEPZRSGFDH-UHFFFAOYSA-N
XLogP1.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.10
LogP ≤ 51.47
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 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole?
The IUPAC name of 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole (CID 23149170) is 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole?
The canonical SMILES for 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole is Cn1cnc(C(F)(F)C(F)(F)F)n1.
What is the InChIKey of 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole?
The InChIKey is JMEYLEPZRSGFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F5N3/c1-13-2-11-3(12-13)4(6,7)5(8,9)10/h2H,1H3.
What are the key properties of 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole?
1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole has a molecular weight of 201.10 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 23149170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).