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

C4H5F2N3 — CID 56984005

IUPAC4-(2,2-difluoroethyl)-2H-triazole
SMILESFC(F)Cc1cn[nH]n1
InChIInChI=1S/C4H5F2N3/c5-4(6)1-3-2-7-9-8-3/h2,4H,1H2,(H,7,8,9)
InChIKeyNWKDWAMVHXIGKV-UHFFFAOYSA-N
MW133.10 g/mol
LogP0.61
Rot. Bonds2

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

4-(2,2-difluoroethyl)-2H-triazole (PubChem CID 56984005) has the molecular formula C4H5F2N3 and a molecular weight of 133.10 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-2H-triazole.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-2H-triazole
PubChem CID56984005
Molecular FormulaC4H5F2N3
Molecular Weight133.10 g/mol
Exact Mass133.05
IUPAC Name4-(2,2-difluoroethyl)-2H-triazole
SMILESFC(F)Cc1cn[nH]n1
InChIInChI=1S/C4H5F2N3/c5-4(6)1-3-2-7-9-8-3/h2,4H,1H2,(H,7,8,9)
InChIKeyNWKDWAMVHXIGKV-UHFFFAOYSA-N
XLogP0.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.10
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-2H-triazole?
The IUPAC name of 4-(2,2-difluoroethyl)-2H-triazole (CID 56984005) is 4-(2,2-difluoroethyl)-2H-triazole.
What is the SMILES notation for 4-(2,2-difluoroethyl)-2H-triazole?
The canonical SMILES for 4-(2,2-difluoroethyl)-2H-triazole is FC(F)Cc1cn[nH]n1.
What is the InChIKey of 4-(2,2-difluoroethyl)-2H-triazole?
The InChIKey is NWKDWAMVHXIGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F2N3/c5-4(6)1-3-2-7-9-8-3/h2,4H,1H2,(H,7,8,9).
What are the key properties of 4-(2,2-difluoroethyl)-2H-triazole?
4-(2,2-difluoroethyl)-2H-triazole has a molecular weight of 133.10 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethyl)-2H-triazole is sourced from PubChem (CID 56984005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).