N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-fluoro-N-methylprop-2-enamide

C10H13FN4O — CID 166430976

IUPACN-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-fluoro-N-methylprop-2-enamide
SMILESC=C(F)C(=O)N(C)Cc1nc(C2CC2)n[nH]1
InChIInChI=1S/C10H13FN4O/c1-6(11)10(16)15(2)5-8-12-9(14-13-8)7-3-4-7/h7H,1,3-5H2,2H3,(H,12,13,14)
InChIKeyXACUFMQCUIUMDC-UHFFFAOYSA-N
MW224.24 g/mol
LogP1.12
Rot. Bonds4

About N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-fluoro-N-methylprop-2-enamide

N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-fluoro-N-methylprop-2-enamide (PubChem CID 166430976) has the molecular formula C10H13FN4O and a molecular weight of 224.24 g/mol. Its IUPAC name is N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-fluoro-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-fluoro-N-methylprop-2-enamide
PubChem CID166430976
Molecular FormulaC10H13FN4O
Molecular Weight224.24 g/mol
Exact Mass224.11
IUPAC NameN-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-fluoro-N-methylprop-2-enamide
SMILESC=C(F)C(=O)N(C)Cc1nc(C2CC2)n[nH]1
InChIInChI=1S/C10H13FN4O/c1-6(11)10(16)15(2)5-8-12-9(14-13-8)7-3-4-7/h7H,1,3-5H2,2H3,(H,12,13,14)
InChIKeyXACUFMQCUIUMDC-UHFFFAOYSA-N
XLogP1.12
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-fluoro-N-methylprop-2-enamide?
The IUPAC name of N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-fluoro-N-methylprop-2-enamide (CID 166430976) is N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-fluoro-N-methylprop-2-enamide.
What is the SMILES notation for N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-fluoro-N-methylprop-2-enamide?
The canonical SMILES for N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-fluoro-N-methylprop-2-enamide is C=C(F)C(=O)N(C)Cc1nc(C2CC2)n[nH]1.
What is the InChIKey of N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-fluoro-N-methylprop-2-enamide?
The InChIKey is XACUFMQCUIUMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN4O/c1-6(11)10(16)15(2)5-8-12-9(14-13-8)7-3-4-7/h7H,1,3-5H2,2H3,(H,12,13,14).
What are the key properties of N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-fluoro-N-methylprop-2-enamide?
N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-fluoro-N-methylprop-2-enamide has a molecular weight of 224.24 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-fluoro-N-methylprop-2-enamide is sourced from PubChem (CID 166430976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).