2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-3-methylphenyl)acetamide

C12H14BrN5O — CID 62054484

IUPAC2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-3-methylphenyl)acetamide
SMILESCc1cc(NC(=O)Cn2cc(CN)nn2)ccc1Br
InChIInChI=1S/C12H14BrN5O/c1-8-4-9(2-3-11(8)13)15-12(19)7-18-6-10(5-14)16-17-18/h2-4,6H,5,7,14H2,1H3,(H,15,19)
InChIKeyBOFGWEAMBHKHTJ-UHFFFAOYSA-N
MW324.18 g/mol
LogP1.45
Rot. Bonds4

About 2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-3-methylphenyl)acetamide

2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-3-methylphenyl)acetamide (PubChem CID 62054484) has the molecular formula C12H14BrN5O and a molecular weight of 324.18 g/mol. Its IUPAC name is 2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-3-methylphenyl)acetamide
PubChem CID62054484
Molecular FormulaC12H14BrN5O
Molecular Weight324.18 g/mol
Exact Mass323.04
IUPAC Name2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-3-methylphenyl)acetamide
SMILESCc1cc(NC(=O)Cn2cc(CN)nn2)ccc1Br
InChIInChI=1S/C12H14BrN5O/c1-8-4-9(2-3-11(8)13)15-12(19)7-18-6-10(5-14)16-17-18/h2-4,6H,5,7,14H2,1H3,(H,15,19)
InChIKeyBOFGWEAMBHKHTJ-UHFFFAOYSA-N
XLogP1.45
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-2,6-dimethylphenyl)acetamide
CID 115458933
N-(4-bromo-3-methylphenyl)-2-(4-bromopyrazol-1-yl)acetamide
CID 47263148
2-[4-(aminomethyl)triazol-1-yl]-N-(3,4-dicyanophenyl)acetamide
CID 107790636
2-[4-(aminomethyl)triazol-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 46868049
2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dimethylphenyl)acetamide
CID 62053635
5-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]pyridine-2-carboxylic acid
CID 115460248
2-[4-(aminomethyl)triazol-1-yl]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 115459155
2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dichloro-4-methylphenyl)acetamide
CID 104727118
N-(3,5-dimethylphenyl)-2-[4-(hydroxymethyl)triazol-1-yl]acetamide
CID 82201930
2-[4-(aminomethyl)triazol-1-yl]-N-(2-bromo-4-cyanophenyl)acetamide
CID 115459165
2-[4-(aminomethyl)triazol-1-yl]-N-(5-bromo-2-methoxyphenyl)acetamide
CID 115459682
N-(3-chloro-4-methylphenyl)-2-[4-(ethylaminomethyl)triazol-1-yl]acetamide
CID 66194085

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-3-methylphenyl)acetamide?
The IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-3-methylphenyl)acetamide (CID 62054484) is 2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-3-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-3-methylphenyl)acetamide?
The canonical SMILES for 2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-3-methylphenyl)acetamide is Cc1cc(NC(=O)Cn2cc(CN)nn2)ccc1Br.
What is the InChIKey of 2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-3-methylphenyl)acetamide?
The InChIKey is BOFGWEAMBHKHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5O/c1-8-4-9(2-3-11(8)13)15-12(19)7-18-6-10(5-14)16-17-18/h2-4,6H,5,7,14H2,1H3,(H,15,19).
What are the key properties of 2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-3-methylphenyl)acetamide?
2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-3-methylphenyl)acetamide has a molecular weight of 324.18 g/mol, XLogP of 1.45, 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-3-methylphenyl)acetamide is sourced from PubChem (CID 62054484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).