1-(trifluoromethyl)triazole

C3H2F3N3 — CID 19370638

IUPAC1-(trifluoromethyl)triazole
SMILESFC(F)(F)n1ccnn1
InChIInChI=1S/C3H2F3N3/c4-3(5,6)9-2-1-7-8-9/h1-2H
InChIKeyBEAHBGODLAQCSC-UHFFFAOYSA-N
MW137.06 g/mol
LogP0.75
Rot. Bonds

About 1-(trifluoromethyl)triazole

1-(trifluoromethyl)triazole (PubChem CID 19370638) has the molecular formula C3H2F3N3 and a molecular weight of 137.06 g/mol. Its IUPAC name is 1-(trifluoromethyl)triazole.

Molecular Properties

Compound Name1-(trifluoromethyl)triazole
PubChem CID19370638
Molecular FormulaC3H2F3N3
Molecular Weight137.06 g/mol
Exact Mass137.02
IUPAC Name1-(trifluoromethyl)triazole
SMILESFC(F)(F)n1ccnn1
InChIInChI=1S/C3H2F3N3/c4-3(5,6)9-2-1-7-8-9/h1-2H
InChIKeyBEAHBGODLAQCSC-UHFFFAOYSA-N
XLogP0.75
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.06
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethyl)triazole?
The IUPAC name of 1-(trifluoromethyl)triazole (CID 19370638) is 1-(trifluoromethyl)triazole.
What is the SMILES notation for 1-(trifluoromethyl)triazole?
The canonical SMILES for 1-(trifluoromethyl)triazole is FC(F)(F)n1ccnn1.
What is the InChIKey of 1-(trifluoromethyl)triazole?
The InChIKey is BEAHBGODLAQCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2F3N3/c4-3(5,6)9-2-1-7-8-9/h1-2H.
What are the key properties of 1-(trifluoromethyl)triazole?
1-(trifluoromethyl)triazole has a molecular weight of 137.06 g/mol, XLogP of 0.75, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)triazole is sourced from PubChem (CID 19370638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).