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

C6H10F2N4O2S — CID 64531869

IUPAC1,1-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide
SMILESO=S(=O)(NCCCc1ncn[nH]1)C(F)F
InChIInChI=1S/C6H10F2N4O2S/c7-6(8)15(13,14)11-3-1-2-5-9-4-10-12-5/h4,6,11H,1-3H2,(H,9,10,12)
InChIKeyQJGQPSNDBYBVQW-UHFFFAOYSA-N
MW240.23 g/mol
LogP-0.12
Rot. Bonds6

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

1,1-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide (PubChem CID 64531869) has the molecular formula C6H10F2N4O2S and a molecular weight of 240.23 g/mol. Its IUPAC name is 1,1-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide.

Molecular Properties

Compound Name1,1-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide
PubChem CID64531869
Molecular FormulaC6H10F2N4O2S
Molecular Weight240.23 g/mol
Exact Mass240.05
IUPAC Name1,1-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide
SMILESO=S(=O)(NCCCc1ncn[nH]1)C(F)F
InChIInChI=1S/C6H10F2N4O2S/c7-6(8)15(13,14)11-3-1-2-5-9-4-10-12-5/h4,6,11H,1-3H2,(H,9,10,12)
InChIKeyQJGQPSNDBYBVQW-UHFFFAOYSA-N
XLogP-0.12
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 5-0.12
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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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide?
The IUPAC name of 1,1-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide (CID 64531869) is 1,1-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide.
What is the SMILES notation for 1,1-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide?
The canonical SMILES for 1,1-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide is O=S(=O)(NCCCc1ncn[nH]1)C(F)F.
What is the InChIKey of 1,1-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide?
The InChIKey is QJGQPSNDBYBVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F2N4O2S/c7-6(8)15(13,14)11-3-1-2-5-9-4-10-12-5/h4,6,11H,1-3H2,(H,9,10,12).
What are the key properties of 1,1-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide?
1,1-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide has a molecular weight of 240.23 g/mol, XLogP of -0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide is sourced from PubChem (CID 64531869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).