3,5-bis(trifluoromethyl)-1H-1,2,4-triazole

C4HF6N3 — CID 14688516

IUPAC3,5-bis(trifluoromethyl)-1H-1,2,4-triazole
SMILESFC(F)(F)c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C4HF6N3/c5-3(6,7)1-11-2(13-12-1)4(8,9)10/h(H,11,12,13)
InChIKeyNIGUTEXYIRYTPY-UHFFFAOYSA-N
MW205.06 g/mol
LogP1.84
Rot. Bonds

About 3,5-bis(trifluoromethyl)-1H-1,2,4-triazole

3,5-bis(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 14688516) has the molecular formula C4HF6N3 and a molecular weight of 205.06 g/mol. Its IUPAC name is 3,5-bis(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3,5-bis(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID14688516
Molecular FormulaC4HF6N3
Molecular Weight205.06 g/mol
Exact Mass205.01
IUPAC Name3,5-bis(trifluoromethyl)-1H-1,2,4-triazole
SMILESFC(F)(F)c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C4HF6N3/c5-3(6,7)1-11-2(13-12-1)4(8,9)10/h(H,11,12,13)
InChIKeyNIGUTEXYIRYTPY-UHFFFAOYSA-N
XLogP1.84
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.06
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 3,5-bis(trifluoromethyl)-1H-1,2,4-triazole (CID 14688516) is 3,5-bis(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3,5-bis(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3,5-bis(trifluoromethyl)-1H-1,2,4-triazole is FC(F)(F)c1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 3,5-bis(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is NIGUTEXYIRYTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF6N3/c5-3(6,7)1-11-2(13-12-1)4(8,9)10/h(H,11,12,13).
What are the key properties of 3,5-bis(trifluoromethyl)-1H-1,2,4-triazole?
3,5-bis(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 205.06 g/mol, XLogP of 1.84, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 14688516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).