N-(4-bromo-3,5-dimethylphenyl)-2-(1,2,4-triazol-1-yl)acetamide

C12H13BrN4O — CID 106491136

IUPACN-(4-bromo-3,5-dimethylphenyl)-2-(1,2,4-triazol-1-yl)acetamide
SMILESCc1cc(NC(=O)Cn2cncn2)cc(C)c1Br
InChIInChI=1S/C12H13BrN4O/c1-8-3-10(4-9(2)12(8)13)16-11(18)5-17-7-14-6-15-17/h3-4,6-7H,5H2,1-2H3,(H,16,18)
InChIKeyNRGXQMVWIOLWAO-UHFFFAOYSA-N
MW309.17 g/mol
LogP2.30
Rot. Bonds3

About N-(4-bromo-3,5-dimethylphenyl)-2-(1,2,4-triazol-1-yl)acetamide

N-(4-bromo-3,5-dimethylphenyl)-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 106491136) has the molecular formula C12H13BrN4O and a molecular weight of 309.17 g/mol. Its IUPAC name is N-(4-bromo-3,5-dimethylphenyl)-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-bromo-3,5-dimethylphenyl)-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID106491136
Molecular FormulaC12H13BrN4O
Molecular Weight309.17 g/mol
Exact Mass308.03
IUPAC NameN-(4-bromo-3,5-dimethylphenyl)-2-(1,2,4-triazol-1-yl)acetamide
SMILESCc1cc(NC(=O)Cn2cncn2)cc(C)c1Br
InChIInChI=1S/C12H13BrN4O/c1-8-3-10(4-9(2)12(8)13)16-11(18)5-17-7-14-6-15-17/h3-4,6-7H,5H2,1-2H3,(H,16,18)
InChIKeyNRGXQMVWIOLWAO-UHFFFAOYSA-N
XLogP2.30
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-hydroxyphenyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 64788698
N-[3-(methylaminomethyl)phenyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 43601866
N-(2-bromo-3-chlorophenyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 103479652
2-amino-N-(4-bromo-3,5-dimethylphenyl)acetamide
CID 107574130
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(1,2,4-triazol-1-yl)acetamide
CID 43989193
3-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]butanoic acid
CID 104501823
N-(5-acetamido-2-fluorophenyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 146122005
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(1,2,4-triazol-1-yl)acetamide
CID 43989144
3-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]propanoic acid
CID 115339379
3-[3-methyl-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]prop-2-enoic acid
CID 76907460
N-(4-bromo-3,5-dimethylphenyl)-3,3-dimethylbutanamide
CID 107574880
N-[4-(azepan-1-ylmethyl)phenyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 46958365

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-2-(1,2,4-triazol-1-yl)acetamide (CID 106491136) is N-(4-bromo-3,5-dimethylphenyl)-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(4-bromo-3,5-dimethylphenyl)-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(4-bromo-3,5-dimethylphenyl)-2-(1,2,4-triazol-1-yl)acetamide is Cc1cc(NC(=O)Cn2cncn2)cc(C)c1Br.
What is the InChIKey of N-(4-bromo-3,5-dimethylphenyl)-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is NRGXQMVWIOLWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O/c1-8-3-10(4-9(2)12(8)13)16-11(18)5-17-7-14-6-15-17/h3-4,6-7H,5H2,1-2H3,(H,16,18).
What are the key properties of N-(4-bromo-3,5-dimethylphenyl)-2-(1,2,4-triazol-1-yl)acetamide?
N-(4-bromo-3,5-dimethylphenyl)-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 309.17 g/mol, XLogP of 2.30, 3 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)-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 106491136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).