3-(1-aminobutyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one

C8H13F3N4O — CID 102655003

IUPAC3-(1-aminobutyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
SMILESCCCC(N)c1n[nH]c(=O)n1CC(F)(F)F
InChIInChI=1S/C8H13F3N4O/c1-2-3-5(12)6-13-14-7(16)15(6)4-8(9,10)11/h5H,2-4,12H2,1H3,(H,14,16)
InChIKeyGGCIZIVJRUIGRX-UHFFFAOYSA-N
MW238.21 g/mol
LogP0.93
Rot. Bonds4

About 3-(1-aminobutyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one

3-(1-aminobutyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one (PubChem CID 102655003) has the molecular formula C8H13F3N4O and a molecular weight of 238.21 g/mol. Its IUPAC name is 3-(1-aminobutyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1-aminobutyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
PubChem CID102655003
Molecular FormulaC8H13F3N4O
Molecular Weight238.21 g/mol
Exact Mass238.10
IUPAC Name3-(1-aminobutyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
SMILESCCCC(N)c1n[nH]c(=O)n1CC(F)(F)F
InChIInChI=1S/C8H13F3N4O/c1-2-3-5(12)6-13-14-7(16)15(6)4-8(9,10)11/h5H,2-4,12H2,1H3,(H,14,16)
InChIKeyGGCIZIVJRUIGRX-UHFFFAOYSA-N
XLogP0.93
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 164632179
3-[(1S)-1-(cyclohexylamino)ethyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 164637395
2-(3-Amino-1,1,1-trifluoropropan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 55157264
3-(1-aminopropyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 102654950
3-[(1S)-1-aminopropyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 102655033
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

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminobutyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(1-aminobutyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one (CID 102655003) is 3-(1-aminobutyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1-aminobutyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1-aminobutyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one is CCCC(N)c1n[nH]c(=O)n1CC(F)(F)F.
What is the InChIKey of 3-(1-aminobutyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is GGCIZIVJRUIGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4O/c1-2-3-5(12)6-13-14-7(16)15(6)4-8(9,10)11/h5H,2-4,12H2,1H3,(H,14,16).
What are the key properties of 3-(1-aminobutyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one?
3-(1-aminobutyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 238.21 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminobutyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).