2-fluoro-2-methyl-N-[3-(2H-triazol-4-yl)phenyl]propanamide

C12H13FN4O — CID 162443217

IUPAC2-fluoro-2-methyl-N-[3-(2H-triazol-4-yl)phenyl]propanamide
SMILESCC(C)(F)C(=O)Nc1cccc(-c2cn[nH]n2)c1
InChIInChI=1S/C12H13FN4O/c1-12(2,13)11(18)15-9-5-3-4-8(6-9)10-7-14-17-16-10/h3-7H,1-2H3,(H,15,18)(H,14,16,17)
InChIKeyORJKVQPSDSJFAS-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.16
Rot. Bonds3

About 2-fluoro-2-methyl-N-[3-(2H-triazol-4-yl)phenyl]propanamide

2-fluoro-2-methyl-N-[3-(2H-triazol-4-yl)phenyl]propanamide (PubChem CID 162443217) has the molecular formula C12H13FN4O and a molecular weight of 248.26 g/mol. Its IUPAC name is 2-fluoro-2-methyl-N-[3-(2H-triazol-4-yl)phenyl]propanamide.

Molecular Properties

Compound Name2-fluoro-2-methyl-N-[3-(2H-triazol-4-yl)phenyl]propanamide
PubChem CID162443217
Molecular FormulaC12H13FN4O
Molecular Weight248.26 g/mol
Exact Mass248.11
IUPAC Name2-fluoro-2-methyl-N-[3-(2H-triazol-4-yl)phenyl]propanamide
SMILESCC(C)(F)C(=O)Nc1cccc(-c2cn[nH]n2)c1
InChIInChI=1S/C12H13FN4O/c1-12(2,13)11(18)15-9-5-3-4-8(6-9)10-7-14-17-16-10/h3-7H,1-2H3,(H,15,18)(H,14,16,17)
InChIKeyORJKVQPSDSJFAS-UHFFFAOYSA-N
XLogP2.16
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-methyl-N-[3-(2H-triazol-4-yl)phenyl]propanamide?
The IUPAC name of 2-fluoro-2-methyl-N-[3-(2H-triazol-4-yl)phenyl]propanamide (CID 162443217) is 2-fluoro-2-methyl-N-[3-(2H-triazol-4-yl)phenyl]propanamide.
What is the SMILES notation for 2-fluoro-2-methyl-N-[3-(2H-triazol-4-yl)phenyl]propanamide?
The canonical SMILES for 2-fluoro-2-methyl-N-[3-(2H-triazol-4-yl)phenyl]propanamide is CC(C)(F)C(=O)Nc1cccc(-c2cn[nH]n2)c1.
What is the InChIKey of 2-fluoro-2-methyl-N-[3-(2H-triazol-4-yl)phenyl]propanamide?
The InChIKey is ORJKVQPSDSJFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O/c1-12(2,13)11(18)15-9-5-3-4-8(6-9)10-7-14-17-16-10/h3-7H,1-2H3,(H,15,18)(H,14,16,17).
What are the key properties of 2-fluoro-2-methyl-N-[3-(2H-triazol-4-yl)phenyl]propanamide?
2-fluoro-2-methyl-N-[3-(2H-triazol-4-yl)phenyl]propanamide has a molecular weight of 248.26 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-methyl-N-[3-(2H-triazol-4-yl)phenyl]propanamide is sourced from PubChem (CID 162443217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).