2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-2,6-dimethylphenyl)acetamide

C13H16BrN5O — CID 115458933

IUPAC2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-2,6-dimethylphenyl)acetamide
SMILESCc1cc(Br)cc(C)c1NC(=O)Cn1cc(CN)nn1
InChIInChI=1S/C13H16BrN5O/c1-8-3-10(14)4-9(2)13(8)16-12(20)7-19-6-11(5-15)17-18-19/h3-4,6H,5,7,15H2,1-2H3,(H,16,20)
InChIKeyCISXXAZHPTVPOW-UHFFFAOYSA-N
MW338.21 g/mol
LogP1.75
Rot. Bonds4

About 2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-2,6-dimethylphenyl)acetamide

2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-2,6-dimethylphenyl)acetamide (PubChem CID 115458933) has the molecular formula C13H16BrN5O and a molecular weight of 338.21 g/mol. Its IUPAC name is 2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-2,6-dimethylphenyl)acetamide
PubChem CID115458933
Molecular FormulaC13H16BrN5O
Molecular Weight338.21 g/mol
Exact Mass337.05
IUPAC Name2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-2,6-dimethylphenyl)acetamide
SMILESCc1cc(Br)cc(C)c1NC(=O)Cn1cc(CN)nn1
InChIInChI=1S/C13H16BrN5O/c1-8-3-10(14)4-9(2)13(8)16-12(20)7-19-6-11(5-15)17-18-19/h3-4,6H,5,7,15H2,1-2H3,(H,16,20)
InChIKeyCISXXAZHPTVPOW-UHFFFAOYSA-N
XLogP1.75
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(aminomethyl)triazol-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 46868049
2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-3-methylphenyl)acetamide
CID 62054484
2-[4-(aminomethyl)triazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide
CID 107641680
2-[4-(2-aminoethyl)triazol-1-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 116642139
2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dimethylphenyl)acetamide
CID 62053635
2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dichloro-4-methylphenyl)acetamide
CID 104727118
2-[4-(aminomethyl)triazol-1-yl]-N-(5-bromo-2-methoxyphenyl)acetamide
CID 115459682
2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-bromobenzoic acid
CID 115459835
2-[4-(aminomethyl)triazol-1-yl]-N-(2,4,5-trichlorophenyl)acetamide
CID 62054464
2-[4-(2-aminoethyl)triazol-1-yl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 116641691
2-[4-(aminomethyl)triazol-1-yl]-N-[(1S)-1-(4-bromophenyl)ethyl]acetamide
CID 115460194
N-(3,5-dimethylphenyl)-2-[4-(hydroxymethyl)triazol-1-yl]acetamide
CID 82201930

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-2,6-dimethylphenyl)acetamide (CID 115458933) is 2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-2,6-dimethylphenyl)acetamide is Cc1cc(Br)cc(C)c1NC(=O)Cn1cc(CN)nn1.
What is the InChIKey of 2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-2,6-dimethylphenyl)acetamide?
The InChIKey is CISXXAZHPTVPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5O/c1-8-3-10(14)4-9(2)13(8)16-12(20)7-19-6-11(5-15)17-18-19/h3-4,6H,5,7,15H2,1-2H3,(H,16,20).
What are the key properties of 2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-2,6-dimethylphenyl)acetamide?
2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-2,6-dimethylphenyl)acetamide has a molecular weight of 338.21 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 115458933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).