N-[(3-bromo-5-methoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide

C12H13BrN4O2 — CID 138024373

IUPACN-[(3-bromo-5-methoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide
SMILESCOc1cc(Br)cc(CNC(=O)Cn2cncn2)c1
InChIInChI=1S/C12H13BrN4O2/c1-19-11-3-9(2-10(13)4-11)5-15-12(18)6-17-8-14-7-16-17/h2-4,7-8H,5-6H2,1H3,(H,15,18)
InChIKeyHSYVGPMYUSYOGT-UHFFFAOYSA-N
MW325.17 g/mol
LogP1.37
Rot. Bonds5

About N-[(3-bromo-5-methoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide

N-[(3-bromo-5-methoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 138024373) has the molecular formula C12H13BrN4O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is N-[(3-bromo-5-methoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3-bromo-5-methoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID138024373
Molecular FormulaC12H13BrN4O2
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC NameN-[(3-bromo-5-methoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide
SMILESCOc1cc(Br)cc(CNC(=O)Cn2cncn2)c1
InChIInChI=1S/C12H13BrN4O2/c1-19-11-3-9(2-10(13)4-11)5-15-12(18)6-17-8-14-7-16-17/h2-4,7-8H,5-6H2,1H3,(H,15,18)
InChIKeyHSYVGPMYUSYOGT-UHFFFAOYSA-N
XLogP1.37
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-methoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 78780331
N-[(3-bromo-5-methoxyphenyl)methyl]-2-(3-methylpyrazol-1-yl)acetamide
CID 138024351
N-[(4-bromo-2-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 47444956
N-[(3-bromo-5-methoxyphenyl)methyl]-2-(1-hydroxycyclopentyl)acetamide
CID 138024366
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 3408500
N-[(3-bromo-5-methoxyphenyl)methyl]-1,4-dimethylpyrazole-5-carboxamide
CID 138024349
2-(1,2,4-triazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 3299775
N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 92608335
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 18141819
2-(4-aminopyrazol-1-yl)-N-(3-bromo-5-methoxyphenyl)acetamide
CID 82857864
N-(4-bromo-3,5-dimethylphenyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 106491136
N-(2-aminobutyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 63730542

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(3-bromo-5-methoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide (CID 138024373) is N-[(3-bromo-5-methoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(3-bromo-5-methoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(3-bromo-5-methoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide is COc1cc(Br)cc(CNC(=O)Cn2cncn2)c1.
What is the InChIKey of N-[(3-bromo-5-methoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is HSYVGPMYUSYOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2/c1-19-11-3-9(2-10(13)4-11)5-15-12(18)6-17-8-14-7-16-17/h2-4,7-8H,5-6H2,1H3,(H,15,18).
What are the key properties of N-[(3-bromo-5-methoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide?
N-[(3-bromo-5-methoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 325.17 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-methoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 138024373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).