4-(trifluoromethyl)-2H-triazole

C3H2F3N3 — CID 22600922

IUPAC4-(trifluoromethyl)-2H-triazole
SMILESFC(F)(F)c1cn[nH]n1
InChIInChI=1S/C3H2F3N3/c4-3(5,6)2-1-7-9-8-2/h1H,(H,7,8,9)
InChIKeyDIBFBUQGVMZWTM-UHFFFAOYSA-N
MW137.06 g/mol
LogP0.82
Rot. Bonds

About 4-(trifluoromethyl)-2H-triazole

4-(trifluoromethyl)-2H-triazole (PubChem CID 22600922) has the molecular formula C3H2F3N3 and a molecular weight of 137.06 g/mol. Its IUPAC name is 4-(trifluoromethyl)-2H-triazole.

Molecular Properties

Compound Name4-(trifluoromethyl)-2H-triazole
PubChem CID22600922
Molecular FormulaC3H2F3N3
Molecular Weight137.06 g/mol
Exact Mass137.02
IUPAC Name4-(trifluoromethyl)-2H-triazole
SMILESFC(F)(F)c1cn[nH]n1
InChIInChI=1S/C3H2F3N3/c4-3(5,6)2-1-7-9-8-2/h1H,(H,7,8,9)
InChIKeyDIBFBUQGVMZWTM-UHFFFAOYSA-N
XLogP0.82
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.06
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-2H-triazole?
The IUPAC name of 4-(trifluoromethyl)-2H-triazole (CID 22600922) is 4-(trifluoromethyl)-2H-triazole.
What is the SMILES notation for 4-(trifluoromethyl)-2H-triazole?
The canonical SMILES for 4-(trifluoromethyl)-2H-triazole is FC(F)(F)c1cn[nH]n1.
What is the InChIKey of 4-(trifluoromethyl)-2H-triazole?
The InChIKey is DIBFBUQGVMZWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2F3N3/c4-3(5,6)2-1-7-9-8-2/h1H,(H,7,8,9).
What are the key properties of 4-(trifluoromethyl)-2H-triazole?
4-(trifluoromethyl)-2H-triazole has a molecular weight of 137.06 g/mol, XLogP of 0.82, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-2H-triazole is sourced from PubChem (CID 22600922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).