3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-yl)propanamide

C5H5F3N4O — CID 60967748

IUPAC3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-yl)propanamide
SMILESO=C(CC(F)(F)F)Nc1ncn[nH]1
InChIInChI=1S/C5H5F3N4O/c6-5(7,8)1-3(13)11-4-9-2-10-12-4/h2H,1H2,(H2,9,10,11,12,13)
InChIKeyILHRMEIHEUYOFC-UHFFFAOYSA-N
MW194.12 g/mol
LogP0.70
Rot. Bonds2

About 3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-yl)propanamide

3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-yl)propanamide (PubChem CID 60967748) has the molecular formula C5H5F3N4O and a molecular weight of 194.12 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-yl)propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-yl)propanamide
PubChem CID60967748
Molecular FormulaC5H5F3N4O
Molecular Weight194.12 g/mol
Exact Mass194.04
IUPAC Name3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-yl)propanamide
SMILESO=C(CC(F)(F)F)Nc1ncn[nH]1
InChIInChI=1S/C5H5F3N4O/c6-5(7,8)1-3(13)11-4-9-2-10-12-4/h2H,1H2,(H2,9,10,11,12,13)
InChIKeyILHRMEIHEUYOFC-UHFFFAOYSA-N
XLogP0.70
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.12
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-yl)propanamide?
The IUPAC name of 3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-yl)propanamide (CID 60967748) is 3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-yl)propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-yl)propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-yl)propanamide is O=C(CC(F)(F)F)Nc1ncn[nH]1.
What is the InChIKey of 3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-yl)propanamide?
The InChIKey is ILHRMEIHEUYOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N4O/c6-5(7,8)1-3(13)11-4-9-2-10-12-4/h2H,1H2,(H2,9,10,11,12,13).
What are the key properties of 3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-yl)propanamide?
3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-yl)propanamide has a molecular weight of 194.12 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-yl)propanamide is sourced from PubChem (CID 60967748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).