N-(4-bromo-3,5-dimethylphenyl)-3-(triazol-1-yl)propanamide

C13H15BrN4O — CID 106491096

IUPACN-(4-bromo-3,5-dimethylphenyl)-3-(triazol-1-yl)propanamide
SMILESCc1cc(NC(=O)CCn2ccnn2)cc(C)c1Br
InChIInChI=1S/C13H15BrN4O/c1-9-7-11(8-10(2)13(9)14)16-12(19)3-5-18-6-4-15-17-18/h4,6-8H,3,5H2,1-2H3,(H,16,19)
InChIKeyWKHDHKAYPXXRIY-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.69
Rot. Bonds4

About N-(4-bromo-3,5-dimethylphenyl)-3-(triazol-1-yl)propanamide

N-(4-bromo-3,5-dimethylphenyl)-3-(triazol-1-yl)propanamide (PubChem CID 106491096) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is N-(4-bromo-3,5-dimethylphenyl)-3-(triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(4-bromo-3,5-dimethylphenyl)-3-(triazol-1-yl)propanamide
PubChem CID106491096
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC NameN-(4-bromo-3,5-dimethylphenyl)-3-(triazol-1-yl)propanamide
SMILESCc1cc(NC(=O)CCn2ccnn2)cc(C)c1Br
InChIInChI=1S/C13H15BrN4O/c1-9-7-11(8-10(2)13(9)14)16-12(19)3-5-18-6-4-15-17-18/h4,6-8H,3,5H2,1-2H3,(H,16,19)
InChIKeyWKHDHKAYPXXRIY-UHFFFAOYSA-N
XLogP2.69
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-bromophenyl)-3-(triazol-1-yl)propanamide
CID 43111902
N-(4-bromo-3-chlorophenyl)-3-(triazol-1-yl)propanamide
CID 103824710
N-(4-bromo-2-pyridinyl)-3-(triazol-1-yl)propanamide
CID 102820490
N-(3-iodophenyl)-3-(triazol-1-yl)propanamide
CID 60725374
N-(6-fluoro-3-pyridinyl)-3-(triazol-1-yl)propanamide
CID 103789698
N-[3-(aminomethyl)phenyl]-3-(triazol-1-yl)propanamide
CID 63254516
N-(4-bromo-2-fluorophenyl)-3-(triazol-1-yl)propanamide
CID 43111903
2-hydroxy-4-[3-(triazol-1-yl)propanoylamino]benzoic acid
CID 28790453
5-methyl-2-[3-(triazol-1-yl)propanoylamino]benzoic acid
CID 28791181
N-(3-amino-4-fluorophenyl)-3-(triazol-1-yl)propanamide
CID 63257477
N-(3-bromo-4-methylphenyl)-2-(triazol-1-yl)acetamide
CID 79832173
N-(2-methyl-5-sulfamoylphenyl)-3-(triazol-1-yl)propanamide
CID 61130686

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-3-(triazol-1-yl)propanamide?
The IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-3-(triazol-1-yl)propanamide (CID 106491096) is N-(4-bromo-3,5-dimethylphenyl)-3-(triazol-1-yl)propanamide.
What is the SMILES notation for N-(4-bromo-3,5-dimethylphenyl)-3-(triazol-1-yl)propanamide?
The canonical SMILES for N-(4-bromo-3,5-dimethylphenyl)-3-(triazol-1-yl)propanamide is Cc1cc(NC(=O)CCn2ccnn2)cc(C)c1Br.
What is the InChIKey of N-(4-bromo-3,5-dimethylphenyl)-3-(triazol-1-yl)propanamide?
The InChIKey is WKHDHKAYPXXRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-9-7-11(8-10(2)13(9)14)16-12(19)3-5-18-6-4-15-17-18/h4,6-8H,3,5H2,1-2H3,(H,16,19).
What are the key properties of N-(4-bromo-3,5-dimethylphenyl)-3-(triazol-1-yl)propanamide?
N-(4-bromo-3,5-dimethylphenyl)-3-(triazol-1-yl)propanamide has a molecular weight of 323.19 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3,5-dimethylphenyl)-3-(triazol-1-yl)propanamide is sourced from PubChem (CID 106491096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).