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

C11H11BrN4O — CID 107903702

IUPAC2-bromo-N-[3-(1,2,4-triazol-4-yl)phenyl]propanamide
SMILESCC(Br)C(=O)Nc1cccc(-n2cnnc2)c1
InChIInChI=1S/C11H11BrN4O/c1-8(12)11(17)15-9-3-2-4-10(5-9)16-6-13-14-7-16/h2-8H,1H3,(H,15,17)
InChIKeyPNPJJEDUIJLQAC-UHFFFAOYSA-N
MW295.14 g/mol
LogP1.99
Rot. Bonds3

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

2-bromo-N-[3-(1,2,4-triazol-4-yl)phenyl]propanamide (PubChem CID 107903702) has the molecular formula C11H11BrN4O and a molecular weight of 295.14 g/mol. Its IUPAC name is 2-bromo-N-[3-(1,2,4-triazol-4-yl)phenyl]propanamide.

Molecular Properties

Compound Name2-bromo-N-[3-(1,2,4-triazol-4-yl)phenyl]propanamide
PubChem CID107903702
Molecular FormulaC11H11BrN4O
Molecular Weight295.14 g/mol
Exact Mass294.01
IUPAC Name2-bromo-N-[3-(1,2,4-triazol-4-yl)phenyl]propanamide
SMILESCC(Br)C(=O)Nc1cccc(-n2cnnc2)c1
InChIInChI=1S/C11H11BrN4O/c1-8(12)11(17)15-9-3-2-4-10(5-9)16-6-13-14-7-16/h2-8H,1H3,(H,15,17)
InChIKeyPNPJJEDUIJLQAC-UHFFFAOYSA-N
XLogP1.99
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 51.99
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

N-(2-methylpropyl)-N'-[3-(1,2,4-triazol-4-yl)phenyl]oxamide
CID 51054016
(2S)-2-amino-4-methylsulfanyl-N-[3-(1,2,4-triazol-4-yl)phenyl]butanamide
CID 61178728
N-(3-methylbutan-2-yl)-3-(1,2,4-triazol-4-yl)aniline
CID 43691997
2,2,3,3-tetrafluoro-N-[3-(1,2,4-triazol-4-yl)phenyl]propanamide
CID 103732714
2-bromo-N-[3-(2-oxoimidazolidin-1-yl)phenyl]propanamide
CID 107903731
2-bromo-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide
CID 114014321
2-bromo-N-[3-(2-bromopropanoylcarbamoylamino)phenyl]propanamide
CID 44592892
N-(1,1-difluoropropan-2-yl)-3-(1,2,4-triazol-4-yl)aniline
CID 102868485
(2S)-2-methoxy-N-(3-pyrrol-1-ylphenyl)propanamide
CID 95287186
2-amino-N-(3-imidazol-1-ylphenyl)-3-methylbutanamide
CID 43701216
cis-(1R,3S)-2,2-dimethyl-3-[[3-(1,2,4-triazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 95392149
methyl 3-(2-bromopropanoylamino)benzoate
CID 52984160

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(1,2,4-triazol-4-yl)phenyl]propanamide?
The IUPAC name of 2-bromo-N-[3-(1,2,4-triazol-4-yl)phenyl]propanamide (CID 107903702) is 2-bromo-N-[3-(1,2,4-triazol-4-yl)phenyl]propanamide.
What is the SMILES notation for 2-bromo-N-[3-(1,2,4-triazol-4-yl)phenyl]propanamide?
The canonical SMILES for 2-bromo-N-[3-(1,2,4-triazol-4-yl)phenyl]propanamide is CC(Br)C(=O)Nc1cccc(-n2cnnc2)c1.
What is the InChIKey of 2-bromo-N-[3-(1,2,4-triazol-4-yl)phenyl]propanamide?
The InChIKey is PNPJJEDUIJLQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O/c1-8(12)11(17)15-9-3-2-4-10(5-9)16-6-13-14-7-16/h2-8H,1H3,(H,15,17).
What are the key properties of 2-bromo-N-[3-(1,2,4-triazol-4-yl)phenyl]propanamide?
2-bromo-N-[3-(1,2,4-triazol-4-yl)phenyl]propanamide has a molecular weight of 295.14 g/mol, XLogP of 1.99, 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-(1,2,4-triazol-4-yl)phenyl]propanamide is sourced from PubChem (CID 107903702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).