[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]azanium chloride

C8H14ClF3N4 — CID 158426216

IUPAC[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]azanium chloride
SMILESCCn1c(CC(F)(F)F)nnc1[C@@H](C)[NH3+].[Cl-]
InChIInChI=1S/C8H13F3N4.ClH/c1-3-15-6(4-8(9,10)11)13-14-7(15)5(2)12;/h5H,3-4,12H2,1-2H3;1H/t5-;/m1./s1
InChIKeyAXCXXSRCRMMYQL-NUBCRITNSA-N
MW258.68 g/mol
LogP-2.29
Rot. Bonds3

About [(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]azanium chloride

[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]azanium chloride (PubChem CID 158426216) has the molecular formula C8H14ClF3N4 and a molecular weight of 258.68 g/mol. Its IUPAC name is [(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]azanium chloride.

Molecular Properties

Compound Name[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]azanium chloride
PubChem CID158426216
Molecular FormulaC8H14ClF3N4
Molecular Weight258.68 g/mol
Exact Mass258.09
IUPAC Name[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]azanium chloride
SMILESCCn1c(CC(F)(F)F)nnc1[C@@H](C)[NH3+].[Cl-]
InChIInChI=1S/C8H13F3N4.ClH/c1-3-15-6(4-8(9,10)11)13-14-7(15)5(2)12;/h5H,3-4,12H2,1-2H3;1H/t5-;/m1./s1
InChIKeyAXCXXSRCRMMYQL-NUBCRITNSA-N
XLogP-2.29
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.68
LogP ≤ 5-2.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]azanium chloride?
The IUPAC name of [(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]azanium chloride (CID 158426216) is [(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]azanium chloride.
What is the SMILES notation for [(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]azanium chloride?
The canonical SMILES for [(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]azanium chloride is CCn1c(CC(F)(F)F)nnc1[C@@H](C)[NH3+].[Cl-].
What is the InChIKey of [(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]azanium chloride?
The InChIKey is AXCXXSRCRMMYQL-NUBCRITNSA-N. The full InChI is InChI=1S/C8H13F3N4.ClH/c1-3-15-6(4-8(9,10)11)13-14-7(15)5(2)12;/h5H,3-4,12H2,1-2H3;1H/t5-;/m1./s1.
What are the key properties of [(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]azanium chloride?
[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]azanium chloride has a molecular weight of 258.68 g/mol, XLogP of -2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]azanium chloride is sourced from PubChem (CID 158426216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).