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

C8H14F3N4+ — CID 59438764

IUPAC[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]azanium
SMILESCCn1c(CC(F)(F)F)nnc1[C@@H](C)[NH3+]
InChIInChI=1S/C8H13F3N4/c1-3-15-6(4-8(9,10)11)13-14-7(15)5(2)12/h5H,3-4,12H2,1-2H3/p+1/t5-/m1/s1
InChIKeyHBBROLAUZHVJLM-RXMQYKEDSA-O
MW223.22 g/mol
LogP0.71
Rot. Bonds3

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

[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]azanium (PubChem CID 59438764) has the molecular formula C8H14F3N4+ and a molecular weight of 223.22 g/mol. Its IUPAC name is [(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]azanium.

Molecular Properties

Compound Name[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]azanium
PubChem CID59438764
Molecular FormulaC8H14F3N4+
Molecular Weight223.22 g/mol
Exact Mass223.12
IUPAC Name[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]azanium
SMILESCCn1c(CC(F)(F)F)nnc1[C@@H](C)[NH3+]
InChIInChI=1S/C8H13F3N4/c1-3-15-6(4-8(9,10)11)13-14-7(15)5(2)12/h5H,3-4,12H2,1-2H3/p+1/t5-/m1/s1
InChIKeyHBBROLAUZHVJLM-RXMQYKEDSA-O
XLogP0.71
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,2,2-trifluoroethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
CID 62588062
alpha,4-Dimethyl-4H-1,2,4-triazole-3-methanamine
CID 16766592
6-methyl-3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
CID 69363923
8-Methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine
CID 53393362
1-(4-Isopropyl-4H-1,2,4-triazol-3-yl)ethan-1-amine
CID 16763504
1-[(5-ethyl-4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperazine
CID 54592592
3-(dimethyl-4H-1,2,4-triazol-3-yl)propan-1-amine
CID 61353394
(4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)methanamine dihydrochloride
CID 71758273
8-methyl-3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine dihydrochloride
CID 137951311
1-[(4-Cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 86792323
cis-3-(4-ethyl-5-{[methyl(2,2,2-trifluoroethyl)amino]methyl}-4H-1,2,4-triazol-3-yl)cyclobutanamine
CID 91780298
5-Methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 24777182

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?
The IUPAC name of [(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]azanium (CID 59438764) is [(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]azanium.
What is the SMILES notation for [(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]azanium?
The canonical SMILES for [(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]azanium is CCn1c(CC(F)(F)F)nnc1[C@@H](C)[NH3+].
What is the InChIKey of [(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]azanium?
The InChIKey is HBBROLAUZHVJLM-RXMQYKEDSA-O. The full InChI is InChI=1S/C8H13F3N4/c1-3-15-6(4-8(9,10)11)13-14-7(15)5(2)12/h5H,3-4,12H2,1-2H3/p+1/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?
[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]azanium has a molecular weight of 223.22 g/mol, XLogP of 0.71, 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 is sourced from PubChem (CID 59438764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).