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

C9H15F3N4O — CID 102655185

IUPAC3-[(1S)-1-amino-3-methylbutyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
SMILESCC(C)C[C@H](N)c1n[nH]c(=O)n1CC(F)(F)F
InChIInChI=1S/C9H15F3N4O/c1-5(2)3-6(13)7-14-15-8(17)16(7)4-9(10,11)12/h5-6H,3-4,13H2,1-2H3,(H,15,17)/t6-/m0/s1
InChIKeyCSUQWYONWDYCJN-LURJTMIESA-N
MW252.24 g/mol
LogP1.18
Rot. Bonds4

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

3-[(1S)-1-amino-3-methylbutyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one (PubChem CID 102655185) has the molecular formula C9H15F3N4O and a molecular weight of 252.24 g/mol. Its IUPAC name is 3-[(1S)-1-amino-3-methylbutyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1S)-1-amino-3-methylbutyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
PubChem CID102655185
Molecular FormulaC9H15F3N4O
Molecular Weight252.24 g/mol
Exact Mass252.12
IUPAC Name3-[(1S)-1-amino-3-methylbutyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
SMILESCC(C)C[C@H](N)c1n[nH]c(=O)n1CC(F)(F)F
InChIInChI=1S/C9H15F3N4O/c1-5(2)3-6(13)7-14-15-8(17)16(7)4-9(10,11)12/h5-6H,3-4,13H2,1-2H3,(H,15,17)/t6-/m0/s1
InChIKeyCSUQWYONWDYCJN-LURJTMIESA-N
XLogP1.18
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-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-(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-piperidin-3-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 116013731
3-(1-aminoethyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 116013733
3-pyrrolidin-2-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 116013736

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-3-methylbutyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1S)-1-amino-3-methylbutyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one (CID 102655185) is 3-[(1S)-1-amino-3-methylbutyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1S)-1-amino-3-methylbutyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1S)-1-amino-3-methylbutyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one is CC(C)C[C@H](N)c1n[nH]c(=O)n1CC(F)(F)F.
What is the InChIKey of 3-[(1S)-1-amino-3-methylbutyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is CSUQWYONWDYCJN-LURJTMIESA-N. The full InChI is InChI=1S/C9H15F3N4O/c1-5(2)3-6(13)7-14-15-8(17)16(7)4-9(10,11)12/h5-6H,3-4,13H2,1-2H3,(H,15,17)/t6-/m0/s1.
What are the key properties of 3-[(1S)-1-amino-3-methylbutyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one?
3-[(1S)-1-amino-3-methylbutyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 252.24 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-3-methylbutyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).