N-ethyl-2-fluoro-N-[(1-methyltriazol-4-yl)methyl]prop-2-enamide

C9H13FN4O — CID 166417394

IUPACN-ethyl-2-fluoro-N-[(1-methyltriazol-4-yl)methyl]prop-2-enamide
SMILESC=C(F)C(=O)N(CC)Cc1cn(C)nn1
InChIInChI=1S/C9H13FN4O/c1-4-14(9(15)7(2)10)6-8-5-13(3)12-11-8/h5H,2,4,6H2,1,3H3
InChIKeyZCFZOWLZPGISBL-UHFFFAOYSA-N
MW212.23 g/mol
LogP0.65
Rot. Bonds4

About N-ethyl-2-fluoro-N-[(1-methyltriazol-4-yl)methyl]prop-2-enamide

N-ethyl-2-fluoro-N-[(1-methyltriazol-4-yl)methyl]prop-2-enamide (PubChem CID 166417394) has the molecular formula C9H13FN4O and a molecular weight of 212.23 g/mol. Its IUPAC name is N-ethyl-2-fluoro-N-[(1-methyltriazol-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-ethyl-2-fluoro-N-[(1-methyltriazol-4-yl)methyl]prop-2-enamide
PubChem CID166417394
Molecular FormulaC9H13FN4O
Molecular Weight212.23 g/mol
Exact Mass212.11
IUPAC NameN-ethyl-2-fluoro-N-[(1-methyltriazol-4-yl)methyl]prop-2-enamide
SMILESC=C(F)C(=O)N(CC)Cc1cn(C)nn1
InChIInChI=1S/C9H13FN4O/c1-4-14(9(15)7(2)10)6-8-5-13(3)12-11-8/h5H,2,4,6H2,1,3H3
InChIKeyZCFZOWLZPGISBL-UHFFFAOYSA-N
XLogP0.65
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-fluoro-N-[(1-methyltriazol-4-yl)methyl]prop-2-enamide?
The IUPAC name of N-ethyl-2-fluoro-N-[(1-methyltriazol-4-yl)methyl]prop-2-enamide (CID 166417394) is N-ethyl-2-fluoro-N-[(1-methyltriazol-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for N-ethyl-2-fluoro-N-[(1-methyltriazol-4-yl)methyl]prop-2-enamide?
The canonical SMILES for N-ethyl-2-fluoro-N-[(1-methyltriazol-4-yl)methyl]prop-2-enamide is C=C(F)C(=O)N(CC)Cc1cn(C)nn1.
What is the InChIKey of N-ethyl-2-fluoro-N-[(1-methyltriazol-4-yl)methyl]prop-2-enamide?
The InChIKey is ZCFZOWLZPGISBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN4O/c1-4-14(9(15)7(2)10)6-8-5-13(3)12-11-8/h5H,2,4,6H2,1,3H3.
What are the key properties of N-ethyl-2-fluoro-N-[(1-methyltriazol-4-yl)methyl]prop-2-enamide?
N-ethyl-2-fluoro-N-[(1-methyltriazol-4-yl)methyl]prop-2-enamide has a molecular weight of 212.23 g/mol, XLogP of 0.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-fluoro-N-[(1-methyltriazol-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 166417394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).