2-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide

C12H12BrFN4O — CID 114328059

IUPAC2-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
SMILESCC(C)(Br)C(=O)Nc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C12H12BrFN4O/c1-12(2,13)11(19)17-8-3-4-10(9(14)5-8)18-7-15-6-16-18/h3-7H,1-2H3,(H,17,19)
InChIKeySOVMWZILKMOZRL-UHFFFAOYSA-N
MW327.16 g/mol
LogP2.52
Rot. Bonds3

About 2-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide

2-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide (PubChem CID 114328059) has the molecular formula C12H12BrFN4O and a molecular weight of 327.16 g/mol. Its IUPAC name is 2-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
PubChem CID114328059
Molecular FormulaC12H12BrFN4O
Molecular Weight327.16 g/mol
Exact Mass326.02
IUPAC Name2-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
SMILESCC(C)(Br)C(=O)Nc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C12H12BrFN4O/c1-12(2,13)11(19)17-8-3-4-10(9(14)5-8)18-7-15-6-16-18/h3-7H,1-2H3,(H,17,19)
InChIKeySOVMWZILKMOZRL-UHFFFAOYSA-N
XLogP2.52
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.16
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylamino)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 62836603
2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 60809987
1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 94962183
2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylbutanamide
CID 60945442
(E)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]-4-oxobut-2-enoic acid
CID 60934573
3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 62726630
3-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butanamide;hydrochloride
CID 119731498
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119731490
4-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pentanamide;hydrochloride
CID 120560590
5-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2-carboxamide
CID 47066791
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-hydroxypentanamide
CID 79199960
(3S)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 95163305

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide?
The IUPAC name of 2-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide (CID 114328059) is 2-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide.
What is the SMILES notation for 2-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide?
The canonical SMILES for 2-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide is CC(C)(Br)C(=O)Nc1ccc(-n2cncn2)c(F)c1.
What is the InChIKey of 2-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide?
The InChIKey is SOVMWZILKMOZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN4O/c1-12(2,13)11(19)17-8-3-4-10(9(14)5-8)18-7-15-6-16-18/h3-7H,1-2H3,(H,17,19).
What are the key properties of 2-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide?
2-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide has a molecular weight of 327.16 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide is sourced from PubChem (CID 114328059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).