N-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide

C8H11F3N4O2 — CID 54885328

IUPACN-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESO=C(CCOCC(F)(F)F)NCc1ncn[nH]1
InChIInChI=1S/C8H11F3N4O2/c9-8(10,11)4-17-2-1-7(16)12-3-6-13-5-14-15-6/h5H,1-4H2,(H,12,16)(H,13,14,15)
InChIKeyXPGGOAMOAIYQEQ-UHFFFAOYSA-N
MW252.20 g/mol
LogP0.39
Rot. Bonds6

About N-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide

N-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 54885328) has the molecular formula C8H11F3N4O2 and a molecular weight of 252.20 g/mol. Its IUPAC name is N-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID54885328
Molecular FormulaC8H11F3N4O2
Molecular Weight252.20 g/mol
Exact Mass252.08
IUPAC NameN-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESO=C(CCOCC(F)(F)F)NCc1ncn[nH]1
InChIInChI=1S/C8H11F3N4O2/c9-8(10,11)4-17-2-1-7(16)12-3-6-13-5-14-15-6/h5H,1-4H2,(H,12,16)(H,13,14,15)
InChIKeyXPGGOAMOAIYQEQ-UHFFFAOYSA-N
XLogP0.39
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 50.39
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 N-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide (CID 54885328) is N-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide is O=C(CCOCC(F)(F)F)NCc1ncn[nH]1.
What is the InChIKey of N-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is XPGGOAMOAIYQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O2/c9-8(10,11)4-17-2-1-7(16)12-3-6-13-5-14-15-6/h5H,1-4H2,(H,12,16)(H,13,14,15).
What are the key properties of N-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide?
N-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 252.20 g/mol, XLogP of 0.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 54885328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).