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

C4H5F2N3 — CID 54414948

IUPAC4-(1,1-difluoroethyl)-2H-triazole
SMILESCC(F)(F)c1cn[nH]n1
InChIInChI=1S/C4H5F2N3/c1-4(5,6)3-2-7-9-8-3/h2H,1H3,(H,7,8,9)
InChIKeySWZMTSIOHCPECP-UHFFFAOYSA-N
MW133.10 g/mol
LogP0.92
Rot. Bonds1

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

4-(1,1-difluoroethyl)-2H-triazole (PubChem CID 54414948) has the molecular formula C4H5F2N3 and a molecular weight of 133.10 g/mol. Its IUPAC name is 4-(1,1-difluoroethyl)-2H-triazole.

Molecular Properties

Compound Name4-(1,1-difluoroethyl)-2H-triazole
PubChem CID54414948
Molecular FormulaC4H5F2N3
Molecular Weight133.10 g/mol
Exact Mass133.05
IUPAC Name4-(1,1-difluoroethyl)-2H-triazole
SMILESCC(F)(F)c1cn[nH]n1
InChIInChI=1S/C4H5F2N3/c1-4(5,6)3-2-7-9-8-3/h2H,1H3,(H,7,8,9)
InChIKeySWZMTSIOHCPECP-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

Analyze 4-(1,1-difluoroethyl)-2H-triazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoroethyl)-2H-triazole?
The IUPAC name of 4-(1,1-difluoroethyl)-2H-triazole (CID 54414948) is 4-(1,1-difluoroethyl)-2H-triazole.
What is the SMILES notation for 4-(1,1-difluoroethyl)-2H-triazole?
The canonical SMILES for 4-(1,1-difluoroethyl)-2H-triazole is CC(F)(F)c1cn[nH]n1.
What is the InChIKey of 4-(1,1-difluoroethyl)-2H-triazole?
The InChIKey is SWZMTSIOHCPECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F2N3/c1-4(5,6)3-2-7-9-8-3/h2H,1H3,(H,7,8,9).
What are the key properties of 4-(1,1-difluoroethyl)-2H-triazole?
4-(1,1-difluoroethyl)-2H-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 4-(1,1-difluoroethyl)-2H-triazole is sourced from PubChem (CID 54414948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).