N-(4-bromo-2-fluorophenyl)-3-(triazol-1-yl)propanamide

C11H10BrFN4O — CID 43111903

IUPACN-(4-bromo-2-fluorophenyl)-3-(triazol-1-yl)propanamide
SMILESO=C(CCn1ccnn1)Nc1ccc(Br)cc1F
InChIInChI=1S/C11H10BrFN4O/c12-8-1-2-10(9(13)7-8)15-11(18)3-5-17-6-4-14-16-17/h1-2,4,6-7H,3,5H2,(H,15,18)
InChIKeyXTCOUMYVOLCTRR-UHFFFAOYSA-N
MW313.13 g/mol
LogP2.21
Rot. Bonds4

About N-(4-bromo-2-fluorophenyl)-3-(triazol-1-yl)propanamide

N-(4-bromo-2-fluorophenyl)-3-(triazol-1-yl)propanamide (PubChem CID 43111903) has the molecular formula C11H10BrFN4O and a molecular weight of 313.13 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-3-(triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-3-(triazol-1-yl)propanamide
PubChem CID43111903
Molecular FormulaC11H10BrFN4O
Molecular Weight313.13 g/mol
Exact Mass312.00
IUPAC NameN-(4-bromo-2-fluorophenyl)-3-(triazol-1-yl)propanamide
SMILESO=C(CCn1ccnn1)Nc1ccc(Br)cc1F
InChIInChI=1S/C11H10BrFN4O/c12-8-1-2-10(9(13)7-8)15-11(18)3-5-17-6-4-14-16-17/h1-2,4,6-7H,3,5H2,(H,15,18)
InChIKeyXTCOUMYVOLCTRR-UHFFFAOYSA-N
XLogP2.21
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.13
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromo-2-pyridinyl)-3-(triazol-1-yl)propanamide
CID 102820490
N-(3-bromophenyl)-3-(triazol-1-yl)propanamide
CID 43111902
N-(3-amino-4-fluorophenyl)-3-(triazol-1-yl)propanamide
CID 63257477
5-methyl-2-[3-(triazol-1-yl)propanoylamino]benzoic acid
CID 28791181
N-(4-bromo-2-fluorophenyl)-3-(5-bromo-2-oxo-1-pyridinyl)propanamide
CID 78830186
3-fluoro-4-[[2-(triazol-1-yl)acetyl]amino]benzoic acid
CID 113291663
N-(6-fluoro-3-pyridinyl)-3-(triazol-1-yl)propanamide
CID 103789698
N-(4-bromo-3,5-dimethylphenyl)-3-(triazol-1-yl)propanamide
CID 106491096
N-(4-bromo-3-chlorophenyl)-3-(triazol-1-yl)propanamide
CID 103824710
N-(4-bromo-2-fluorophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4901846
methyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate
CID 108808770
N-(4-bromo-2-fluorophenyl)-3-(ethylamino)propanamide
CID 62832838

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-3-(triazol-1-yl)propanamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-3-(triazol-1-yl)propanamide (CID 43111903) is N-(4-bromo-2-fluorophenyl)-3-(triazol-1-yl)propanamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-3-(triazol-1-yl)propanamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-3-(triazol-1-yl)propanamide is O=C(CCn1ccnn1)Nc1ccc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-3-(triazol-1-yl)propanamide?
The InChIKey is XTCOUMYVOLCTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN4O/c12-8-1-2-10(9(13)7-8)15-11(18)3-5-17-6-4-14-16-17/h1-2,4,6-7H,3,5H2,(H,15,18).
What are the key properties of N-(4-bromo-2-fluorophenyl)-3-(triazol-1-yl)propanamide?
N-(4-bromo-2-fluorophenyl)-3-(triazol-1-yl)propanamide has a molecular weight of 313.13 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-3-(triazol-1-yl)propanamide is sourced from PubChem (CID 43111903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).