2,3-dibromo-3-phenyl-N-(1,2,4-triazol-4-yl)propanamide

C11H10Br2N4O — CID 4528747

IUPAC2,3-dibromo-3-phenyl-N-(1,2,4-triazol-4-yl)propanamide
SMILESO=C(Nn1cnnc1)C(Br)C(Br)c1ccccc1
InChIInChI=1S/C11H10Br2N4O/c12-9(8-4-2-1-3-5-8)10(13)11(18)16-17-6-14-15-7-17/h1-7,9-10H,(H,16,18)
InChIKeyUXIJLFOWVPTCMV-UHFFFAOYSA-N
MW374.04 g/mol
LogP2.25
Rot. Bonds4

About 2,3-dibromo-3-phenyl-N-(1,2,4-triazol-4-yl)propanamide

2,3-dibromo-3-phenyl-N-(1,2,4-triazol-4-yl)propanamide (PubChem CID 4528747) has the molecular formula C11H10Br2N4O and a molecular weight of 374.04 g/mol. Its IUPAC name is 2,3-dibromo-3-phenyl-N-(1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound Name2,3-dibromo-3-phenyl-N-(1,2,4-triazol-4-yl)propanamide
PubChem CID4528747
Molecular FormulaC11H10Br2N4O
Molecular Weight374.04 g/mol
Exact Mass371.92
IUPAC Name2,3-dibromo-3-phenyl-N-(1,2,4-triazol-4-yl)propanamide
SMILESO=C(Nn1cnnc1)C(Br)C(Br)c1ccccc1
InChIInChI=1S/C11H10Br2N4O/c12-9(8-4-2-1-3-5-8)10(13)11(18)16-17-6-14-15-7-17/h1-7,9-10H,(H,16,18)
InChIKeyUXIJLFOWVPTCMV-UHFFFAOYSA-N
XLogP2.25
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.04
LogP ≤ 52.25
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

(2R,3S)-2,3-dibromo-3-phenyl-N-(1,2,4-triazol-4-yl)propanamide
CID 7038858
2,3-dibromo-3-phenyl-N-(1-phenylethyl)propanamide
CID 2788217
methyl (2R,3R)-2,3-dibromo-3-phenylpropanoate
CID 6994239
2-methyl-N-(1,2,4-triazol-4-yl)propanamide
CID 3617989
methyl 4-[(2,3-dibromo-3-phenylpropanoyl)amino]benzoate
CID 2788222
3,4-dibromo-1,1,1-trifluoro-4-phenylbutan-2-one
CID 24756364
2,3-dibromo-N-(4-nitrophenyl)-3-phenylpropanamide
CID 19167834
[(1R,2R)-1,2-dibromo-2-phenylethyl]benzene
CID 3010073
[(1S,2S)-1,2-dibromo-2-phenylethyl]benzene
CID 10969851
(2R,3S)-2,3-dibromo-1-(3,4-dichlorophenyl)-3-phenylpropan-1-one
CID 98068965
[(1S,2R)-1-bromo-2-chloro-2-phenylethyl]benzene
CID 101135261
(2S,3S)-3-bromo-2-hydroxy-1,3-diphenylpropan-1-one
CID 131847113

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-3-phenyl-N-(1,2,4-triazol-4-yl)propanamide?
The IUPAC name of 2,3-dibromo-3-phenyl-N-(1,2,4-triazol-4-yl)propanamide (CID 4528747) is 2,3-dibromo-3-phenyl-N-(1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for 2,3-dibromo-3-phenyl-N-(1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for 2,3-dibromo-3-phenyl-N-(1,2,4-triazol-4-yl)propanamide is O=C(Nn1cnnc1)C(Br)C(Br)c1ccccc1.
What is the InChIKey of 2,3-dibromo-3-phenyl-N-(1,2,4-triazol-4-yl)propanamide?
The InChIKey is UXIJLFOWVPTCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2N4O/c12-9(8-4-2-1-3-5-8)10(13)11(18)16-17-6-14-15-7-17/h1-7,9-10H,(H,16,18).
What are the key properties of 2,3-dibromo-3-phenyl-N-(1,2,4-triazol-4-yl)propanamide?
2,3-dibromo-3-phenyl-N-(1,2,4-triazol-4-yl)propanamide has a molecular weight of 374.04 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-3-phenyl-N-(1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 4528747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).