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

C10H15FN4O — CID 166417352

IUPAC2-fluoro-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]prop-2-enamide
SMILESC=C(F)C(=O)NC(c1n[nH]c(C)n1)C(C)C
InChIInChI=1S/C10H15FN4O/c1-5(2)8(13-10(16)6(3)11)9-12-7(4)14-15-9/h5,8H,3H2,1-2,4H3,(H,13,16)(H,12,14,15)
InChIKeyPMBSCWLRTUFPHM-UHFFFAOYSA-N
MW226.25 g/mol
LogP1.41
Rot. Bonds4

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

2-fluoro-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]prop-2-enamide (PubChem CID 166417352) has the molecular formula C10H15FN4O and a molecular weight of 226.25 g/mol. Its IUPAC name is 2-fluoro-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name2-fluoro-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]prop-2-enamide
PubChem CID166417352
Molecular FormulaC10H15FN4O
Molecular Weight226.25 g/mol
Exact Mass226.12
IUPAC Name2-fluoro-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]prop-2-enamide
SMILESC=C(F)C(=O)NC(c1n[nH]c(C)n1)C(C)C
InChIInChI=1S/C10H15FN4O/c1-5(2)8(13-10(16)6(3)11)9-12-7(4)14-15-9/h5,8H,3H2,1-2,4H3,(H,13,16)(H,12,14,15)
InChIKeyPMBSCWLRTUFPHM-UHFFFAOYSA-N
XLogP1.41
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 51.41
H-Bond Donors ≤ 52
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 2-fluoro-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]prop-2-enamide?
The IUPAC name of 2-fluoro-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]prop-2-enamide (CID 166417352) is 2-fluoro-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]prop-2-enamide.
What is the SMILES notation for 2-fluoro-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]prop-2-enamide?
The canonical SMILES for 2-fluoro-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]prop-2-enamide is C=C(F)C(=O)NC(c1n[nH]c(C)n1)C(C)C.
What is the InChIKey of 2-fluoro-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]prop-2-enamide?
The InChIKey is PMBSCWLRTUFPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN4O/c1-5(2)8(13-10(16)6(3)11)9-12-7(4)14-15-9/h5,8H,3H2,1-2,4H3,(H,13,16)(H,12,14,15).
What are the key properties of 2-fluoro-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]prop-2-enamide?
2-fluoro-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]prop-2-enamide has a molecular weight of 226.25 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]prop-2-enamide is sourced from PubChem (CID 166417352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).