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

C9H15F3N4O2S — CID 83059718

IUPAC4,4,4-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCCCc1ncn[nH]1
InChIInChI=1S/C9H15F3N4O2S/c10-9(11,12)4-2-6-19(17,18)15-5-1-3-8-13-7-14-16-8/h7,15H,1-6H2,(H,13,14,16)
InChIKeyLTLRKCDJFIEGNH-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.00
Rot. Bonds8

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

4,4,4-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butane-1-sulfonamide (PubChem CID 83059718) has the molecular formula C9H15F3N4O2S and a molecular weight of 300.31 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butane-1-sulfonamide
PubChem CID83059718
Molecular FormulaC9H15F3N4O2S
Molecular Weight300.31 g/mol
Exact Mass300.09
IUPAC Name4,4,4-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCCCc1ncn[nH]1
InChIInChI=1S/C9H15F3N4O2S/c10-9(11,12)4-2-6-19(17,18)15-5-1-3-8-13-7-14-16-8/h7,15H,1-6H2,(H,13,14,16)
InChIKeyLTLRKCDJFIEGNH-UHFFFAOYSA-N
XLogP1.00
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.00
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 4,4,4-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butane-1-sulfonamide?
The IUPAC name of 4,4,4-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butane-1-sulfonamide (CID 83059718) is 4,4,4-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butane-1-sulfonamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butane-1-sulfonamide?
The canonical SMILES for 4,4,4-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butane-1-sulfonamide is O=S(=O)(CCCC(F)(F)F)NCCCc1ncn[nH]1.
What is the InChIKey of 4,4,4-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butane-1-sulfonamide?
The InChIKey is LTLRKCDJFIEGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4O2S/c10-9(11,12)4-2-6-19(17,18)15-5-1-3-8-13-7-14-16-8/h7,15H,1-6H2,(H,13,14,16).
What are the key properties of 4,4,4-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butane-1-sulfonamide?
4,4,4-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butane-1-sulfonamide has a molecular weight of 300.31 g/mol, XLogP of 1.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butane-1-sulfonamide is sourced from PubChem (CID 83059718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).