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

C9H15F3N4O — CID 102655242

IUPAC3-(5-aminopentyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
SMILESNCCCCCc1n[nH]c(=O)n1CC(F)(F)F
InChIInChI=1S/C9H15F3N4O/c10-9(11,12)6-16-7(14-15-8(16)17)4-2-1-3-5-13/h1-6,13H2,(H,15,17)
InChIKeyTXZWBZSRVXVQSJ-UHFFFAOYSA-N
MW252.24 g/mol
LogP0.81
Rot. Bonds6

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

3-(5-aminopentyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one (PubChem CID 102655242) has the molecular formula C9H15F3N4O and a molecular weight of 252.24 g/mol. Its IUPAC name is 3-(5-aminopentyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(5-aminopentyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
PubChem CID102655242
Molecular FormulaC9H15F3N4O
Molecular Weight252.24 g/mol
Exact Mass252.12
IUPAC Name3-(5-aminopentyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
SMILESNCCCCCc1n[nH]c(=O)n1CC(F)(F)F
InChIInChI=1S/C9H15F3N4O/c10-9(11,12)6-16-7(14-15-8(16)17)4-2-1-3-5-13/h1-6,13H2,(H,15,17)
InChIKeyTXZWBZSRVXVQSJ-UHFFFAOYSA-N
XLogP0.81
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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)-1,5-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-[4-(aminomethyl)cyclohexyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 102655315
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-4-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 116013730
3-piperidin-3-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 116013731
3-(2-aminoethyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 116013734

Frequently Asked Questions

What is the IUPAC name of 3-(5-aminopentyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(5-aminopentyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one (CID 102655242) is 3-(5-aminopentyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(5-aminopentyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(5-aminopentyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one is NCCCCCc1n[nH]c(=O)n1CC(F)(F)F.
What is the InChIKey of 3-(5-aminopentyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is TXZWBZSRVXVQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4O/c10-9(11,12)6-16-7(14-15-8(16)17)4-2-1-3-5-13/h1-6,13H2,(H,15,17).
What are the key properties of 3-(5-aminopentyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one?
3-(5-aminopentyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 252.24 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-aminopentyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).