1,1,1-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide

C6H9F3N4O2S — CID 64529871

IUPAC1,1,1-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide
SMILESO=S(=O)(NCCCc1ncn[nH]1)C(F)(F)F
InChIInChI=1S/C6H9F3N4O2S/c7-6(8,9)16(14,15)12-3-1-2-5-10-4-11-13-5/h4,12H,1-3H2,(H,10,11,13)
InChIKeyOTSXLLHHHODQNJ-UHFFFAOYSA-N
MW258.22 g/mol
LogP0.18
Rot. Bonds5

About 1,1,1-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide

1,1,1-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide (PubChem CID 64529871) has the molecular formula C6H9F3N4O2S and a molecular weight of 258.22 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide
PubChem CID64529871
Molecular FormulaC6H9F3N4O2S
Molecular Weight258.22 g/mol
Exact Mass258.04
IUPAC Name1,1,1-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide
SMILESO=S(=O)(NCCCc1ncn[nH]1)C(F)(F)F
InChIInChI=1S/C6H9F3N4O2S/c7-6(8,9)16(14,15)12-3-1-2-5-10-4-11-13-5/h4,12H,1-3H2,(H,10,11,13)
InChIKeyOTSXLLHHHODQNJ-UHFFFAOYSA-N
XLogP0.18
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide (CID 64529871) is 1,1,1-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide is O=S(=O)(NCCCc1ncn[nH]1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide?
The InChIKey is OTSXLLHHHODQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N4O2S/c7-6(8,9)16(14,15)12-3-1-2-5-10-4-11-13-5/h4,12H,1-3H2,(H,10,11,13).
What are the key properties of 1,1,1-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide?
1,1,1-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide has a molecular weight of 258.22 g/mol, XLogP of 0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide is sourced from PubChem (CID 64529871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).