3,3,3-trifluoro-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide

C15H11F3N4O2S — CID 71006069

IUPAC3,3,3-trifluoro-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
SMILESO=C(Nc1ccccc1)C(Sc1n[nH]c(-c2ccco2)n1)C(F)(F)F
InChIInChI=1S/C15H11F3N4O2S/c16-15(17,18)11(13(23)19-9-5-2-1-3-6-9)25-14-20-12(21-22-14)10-7-4-8-24-10/h1-8,11H,(H,19,23)(H,20,21,22)
InChIKeyWSWHASLGEMBTND-UHFFFAOYSA-N
MW368.34 g/mol
LogP3.73
Rot. Bonds5

About 3,3,3-trifluoro-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide

3,3,3-trifluoro-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide (PubChem CID 71006069) has the molecular formula C15H11F3N4O2S and a molecular weight of 368.34 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
PubChem CID71006069
Molecular FormulaC15H11F3N4O2S
Molecular Weight368.34 g/mol
Exact Mass368.06
IUPAC Name3,3,3-trifluoro-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
SMILESO=C(Nc1ccccc1)C(Sc1n[nH]c(-c2ccco2)n1)C(F)(F)F
InChIInChI=1S/C15H11F3N4O2S/c16-15(17,18)11(13(23)19-9-5-2-1-3-6-9)25-14-20-12(21-22-14)10-7-4-8-24-10/h1-8,11H,(H,19,23)(H,20,21,22)
InChIKeyWSWHASLGEMBTND-UHFFFAOYSA-N
XLogP3.73
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
The IUPAC name of 3,3,3-trifluoro-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide (CID 71006069) is 3,3,3-trifluoro-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
The canonical SMILES for 3,3,3-trifluoro-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide is O=C(Nc1ccccc1)C(Sc1n[nH]c(-c2ccco2)n1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
The InChIKey is WSWHASLGEMBTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O2S/c16-15(17,18)11(13(23)19-9-5-2-1-3-6-9)25-14-20-12(21-22-14)10-7-4-8-24-10/h1-8,11H,(H,19,23)(H,20,21,22).
What are the key properties of 3,3,3-trifluoro-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
3,3,3-trifluoro-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide has a molecular weight of 368.34 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 71006069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).