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

C5H5F6N3 — CID 159394097

IUPAC3,5-bis(trifluoromethyl)-1H-1,2,4-triazole;methane
SMILESC.FC(F)(F)c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C4HF6N3.CH4/c5-3(6,7)1-11-2(13-12-1)4(8,9)10;/h(H,11,12,13);1H4
InChIKeyLMMMAOCSJURRTE-UHFFFAOYSA-N
MW221.10 g/mol
LogP2.48
Rot. Bonds

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

3,5-bis(trifluoromethyl)-1H-1,2,4-triazole;methane (PubChem CID 159394097) has the molecular formula C5H5F6N3 and a molecular weight of 221.10 g/mol. Its IUPAC name is 3,5-bis(trifluoromethyl)-1H-1,2,4-triazole;methane.

Molecular Properties

Compound Name3,5-bis(trifluoromethyl)-1H-1,2,4-triazole;methane
PubChem CID159394097
Molecular FormulaC5H5F6N3
Molecular Weight221.10 g/mol
Exact Mass221.04
IUPAC Name3,5-bis(trifluoromethyl)-1H-1,2,4-triazole;methane
SMILESC.FC(F)(F)c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C4HF6N3.CH4/c5-3(6,7)1-11-2(13-12-1)4(8,9)10;/h(H,11,12,13);1H4
InChIKeyLMMMAOCSJURRTE-UHFFFAOYSA-N
XLogP2.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.10
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1H-1,2,4-Triazole, 3,5-dimethyl-
CID 139001
5-(trifluoromethyl)-4H-1,2,4-triazol-3-amine
CID 350826
3,5-Bis(heptafluoropropyl)-1H-1,2,4-triazole
CID 250987
3-(methylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 339582
5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 2783212
3-Bromo-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 21134654
5-(difluoromethyl)-4H-1,2,4-triazol-3-amine
CID 24702356
5-(difluoromethyl)-3-methyl-1H-1,2,4-triazole
CID 43166739
5-(difluoromethyl)-3-ethyl-1H-1,2,4-triazole
CID 61278542
3-iodo-5-(trifluoromethyl)-4H-1,2,4-triazole
CID 70307784
3,5-Bis(trifluoromethyl)-4H-1,2,4-triazol-4-amine
CID 14296378
3-Ethyl-5-trifluoromethyl-1,2,4-triazole
CID 20592699

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(trifluoromethyl)-1H-1,2,4-triazole;methane?
The IUPAC name of 3,5-bis(trifluoromethyl)-1H-1,2,4-triazole;methane (CID 159394097) is 3,5-bis(trifluoromethyl)-1H-1,2,4-triazole;methane.
What is the SMILES notation for 3,5-bis(trifluoromethyl)-1H-1,2,4-triazole;methane?
The canonical SMILES for 3,5-bis(trifluoromethyl)-1H-1,2,4-triazole;methane is C.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;methane?
The InChIKey is LMMMAOCSJURRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF6N3.CH4/c5-3(6,7)1-11-2(13-12-1)4(8,9)10;/h(H,11,12,13);1H4.
What are the key properties of 3,5-bis(trifluoromethyl)-1H-1,2,4-triazole;methane?
3,5-bis(trifluoromethyl)-1H-1,2,4-triazole;methane has a molecular weight of 221.10 g/mol, XLogP of 2.48, 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;methane is sourced from PubChem (CID 159394097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).