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

C9H16F3N5O — CID 102655096

IUPAC3-[(1S)-1,5-diaminopentyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
SMILESNCCCC[C@H](N)c1n[nH]c(=O)n1CC(F)(F)F
InChIInChI=1S/C9H16F3N5O/c10-9(11,12)5-17-7(15-16-8(17)18)6(14)3-1-2-4-13/h6H,1-5,13-14H2,(H,16,18)/t6-/m0/s1
InChIKeyJAKBKOYBKILQAO-LURJTMIESA-N
MW267.25 g/mol
LogP0.26
Rot. Bonds6

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

3-[(1S)-1,5-diaminopentyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one (PubChem CID 102655096) has the molecular formula C9H16F3N5O and a molecular weight of 267.25 g/mol. Its IUPAC name is 3-[(1S)-1,5-diaminopentyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1S)-1,5-diaminopentyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
PubChem CID102655096
Molecular FormulaC9H16F3N5O
Molecular Weight267.25 g/mol
Exact Mass267.13
IUPAC Name3-[(1S)-1,5-diaminopentyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
SMILESNCCCC[C@H](N)c1n[nH]c(=O)n1CC(F)(F)F
InChIInChI=1S/C9H16F3N5O/c10-9(11,12)5-17-7(15-16-8(17)18)6(14)3-1-2-4-13/h6H,1-5,13-14H2,(H,16,18)/t6-/m0/s1
InChIKeyJAKBKOYBKILQAO-LURJTMIESA-N
XLogP0.26
TPSA102.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(1S)-1,5-diaminopentyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(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-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)-1,5-diaminopentyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1S)-1,5-diaminopentyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one (CID 102655096) is 3-[(1S)-1,5-diaminopentyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1S)-1,5-diaminopentyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1S)-1,5-diaminopentyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one is NCCCC[C@H](N)c1n[nH]c(=O)n1CC(F)(F)F.
What is the InChIKey of 3-[(1S)-1,5-diaminopentyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is JAKBKOYBKILQAO-LURJTMIESA-N. The full InChI is InChI=1S/C9H16F3N5O/c10-9(11,12)5-17-7(15-16-8(17)18)6(14)3-1-2-4-13/h6H,1-5,13-14H2,(H,16,18)/t6-/m0/s1.
What are the key properties of 3-[(1S)-1,5-diaminopentyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one?
3-[(1S)-1,5-diaminopentyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 267.25 g/mol, XLogP of 0.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1,5-diaminopentyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).