N-[1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]-2-fluoroprop-2-enamide

C11H17FN4O — CID 166417426

IUPACN-[1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)NC(C)c1nc(C(C)CC)n[nH]1
InChIInChI=1S/C11H17FN4O/c1-5-6(2)9-14-10(16-15-9)8(4)13-11(17)7(3)12/h6,8H,3,5H2,1-2,4H3,(H,13,17)(H,14,15,16)
InChIKeyOZOPFLUZYCKRAM-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.98
Rot. Bonds5

About N-[1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]-2-fluoroprop-2-enamide

N-[1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]-2-fluoroprop-2-enamide (PubChem CID 166417426) has the molecular formula C11H17FN4O and a molecular weight of 240.28 g/mol. Its IUPAC name is N-[1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]-2-fluoroprop-2-enamide.

Molecular Properties

Compound NameN-[1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]-2-fluoroprop-2-enamide
PubChem CID166417426
Molecular FormulaC11H17FN4O
Molecular Weight240.28 g/mol
Exact Mass240.14
IUPAC NameN-[1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)NC(C)c1nc(C(C)CC)n[nH]1
InChIInChI=1S/C11H17FN4O/c1-5-6(2)9-14-10(16-15-9)8(4)13-11(17)7(3)12/h6,8H,3,5H2,1-2,4H3,(H,13,17)(H,14,15,16)
InChIKeyOZOPFLUZYCKRAM-UHFFFAOYSA-N
XLogP1.98
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]-2-fluoroprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]-2-fluoroprop-2-enamide?
The IUPAC name of N-[1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]-2-fluoroprop-2-enamide (CID 166417426) is N-[1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]-2-fluoroprop-2-enamide.
What is the SMILES notation for N-[1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]-2-fluoroprop-2-enamide?
The canonical SMILES for N-[1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]-2-fluoroprop-2-enamide is C=C(F)C(=O)NC(C)c1nc(C(C)CC)n[nH]1.
What is the InChIKey of N-[1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]-2-fluoroprop-2-enamide?
The InChIKey is OZOPFLUZYCKRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN4O/c1-5-6(2)9-14-10(16-15-9)8(4)13-11(17)7(3)12/h6,8H,3,5H2,1-2,4H3,(H,13,17)(H,14,15,16).
What are the key properties of N-[1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]-2-fluoroprop-2-enamide?
N-[1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]-2-fluoroprop-2-enamide has a molecular weight of 240.28 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 166417426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).