3-[(1S)-1-aminopropyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one

C7H11F3N4O — CID 102655033

IUPAC3-[(1S)-1-aminopropyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
SMILESCC[C@H](N)c1n[nH]c(=O)n1CC(F)(F)F
InChIInChI=1S/C7H11F3N4O/c1-2-4(11)5-12-13-6(15)14(5)3-7(8,9)10/h4H,2-3,11H2,1H3,(H,13,15)/t4-/m0/s1
InChIKeyGBXHQLOQFYBVRE-BYPYZUCNSA-N
MW224.19 g/mol
LogP0.54
Rot. Bonds3

About 3-[(1S)-1-aminopropyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one

3-[(1S)-1-aminopropyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one (PubChem CID 102655033) has the molecular formula C7H11F3N4O and a molecular weight of 224.19 g/mol. Its IUPAC name is 3-[(1S)-1-aminopropyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1S)-1-aminopropyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
PubChem CID102655033
Molecular FormulaC7H11F3N4O
Molecular Weight224.19 g/mol
Exact Mass224.09
IUPAC Name3-[(1S)-1-aminopropyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
SMILESCC[C@H](N)c1n[nH]c(=O)n1CC(F)(F)F
InChIInChI=1S/C7H11F3N4O/c1-2-4(11)5-12-13-6(15)14(5)3-7(8,9)10/h4H,2-3,11H2,1H3,(H,13,15)/t4-/m0/s1
InChIKeyGBXHQLOQFYBVRE-BYPYZUCNSA-N
XLogP0.54
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-aminoethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride
CID 121553705
4-(2,2-difluoroethyl)-3-ethyl-1H-1,2,4-triazol-5-one
CID 54017787
3-(1-aminopropyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 102654950
3-(1-aminobutyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 102655003
3-[(1S)-1-amino-2,2-dimethylpropyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 102655064
3-[(1S)-1,5-diaminopentyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 102655096
3-[(1S)-1-amino-3-methylbutyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 102655185
3-(1,5-diaminopentyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 102655211
3-(5-aminopentyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 102655242
3-piperidin-2-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 113463079
3-[(1S,2S)-1-amino-2-methylbutyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 113721109
3-(1-aminoethyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 116013733

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminopropyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1S)-1-aminopropyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one (CID 102655033) is 3-[(1S)-1-aminopropyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1S)-1-aminopropyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1S)-1-aminopropyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one is CC[C@H](N)c1n[nH]c(=O)n1CC(F)(F)F.
What is the InChIKey of 3-[(1S)-1-aminopropyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is GBXHQLOQFYBVRE-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H11F3N4O/c1-2-4(11)5-12-13-6(15)14(5)3-7(8,9)10/h4H,2-3,11H2,1H3,(H,13,15)/t4-/m0/s1.
What are the key properties of 3-[(1S)-1-aminopropyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one?
3-[(1S)-1-aminopropyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 224.19 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminopropyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).