5-(1,1-difluoroethyl)-1H-1,2,4-triazole

C4H5F2N3 — CID 53403858

IUPAC5-(1,1-difluoroethyl)-1H-1,2,4-triazole
SMILESCC(F)(F)c1ncn[nH]1
InChIInChI=1S/C4H5F2N3/c1-4(5,6)3-7-2-8-9-3/h2H,1H3,(H,7,8,9)
InChIKeyGILMJNWIVUWBPY-UHFFFAOYSA-N
MW133.10 g/mol
LogP0.92
Rot. Bonds1

About 5-(1,1-difluoroethyl)-1H-1,2,4-triazole

5-(1,1-difluoroethyl)-1H-1,2,4-triazole (PubChem CID 53403858) has the molecular formula C4H5F2N3 and a molecular weight of 133.10 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(1,1-difluoroethyl)-1H-1,2,4-triazole
PubChem CID53403858
Molecular FormulaC4H5F2N3
Molecular Weight133.10 g/mol
Exact Mass133.05
IUPAC Name5-(1,1-difluoroethyl)-1H-1,2,4-triazole
SMILESCC(F)(F)c1ncn[nH]1
InChIInChI=1S/C4H5F2N3/c1-4(5,6)3-7-2-8-9-3/h2H,1H3,(H,7,8,9)
InChIKeyGILMJNWIVUWBPY-UHFFFAOYSA-N
XLogP0.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.10
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(1,1-difluoroethyl)-1H-1,2,4-triazole (CID 53403858) is 5-(1,1-difluoroethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(1,1-difluoroethyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(1,1-difluoroethyl)-1H-1,2,4-triazole is CC(F)(F)c1ncn[nH]1.
What is the InChIKey of 5-(1,1-difluoroethyl)-1H-1,2,4-triazole?
The InChIKey is GILMJNWIVUWBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F2N3/c1-4(5,6)3-7-2-8-9-3/h2H,1H3,(H,7,8,9).
What are the key properties of 5-(1,1-difluoroethyl)-1H-1,2,4-triazole?
5-(1,1-difluoroethyl)-1H-1,2,4-triazole has a molecular weight of 133.10 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 53403858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).