N-(4-bromo-2-chlorophenyl)-2-[4-(methylaminomethyl)triazol-1-yl]acetamide

C12H13BrClN5O — CID 66193871

IUPACN-(4-bromo-2-chlorophenyl)-2-[4-(methylaminomethyl)triazol-1-yl]acetamide
SMILESCNCc1cn(CC(=O)Nc2ccc(Br)cc2Cl)nn1
InChIInChI=1S/C12H13BrClN5O/c1-15-5-9-6-19(18-17-9)7-12(20)16-11-3-2-8(13)4-10(11)14/h2-4,6,15H,5,7H2,1H3,(H,16,20)
InChIKeyZORNOQJAHVACTC-UHFFFAOYSA-N
MW358.63 g/mol
LogP2.05
Rot. Bonds5

About N-(4-bromo-2-chlorophenyl)-2-[4-(methylaminomethyl)triazol-1-yl]acetamide

N-(4-bromo-2-chlorophenyl)-2-[4-(methylaminomethyl)triazol-1-yl]acetamide (PubChem CID 66193871) has the molecular formula C12H13BrClN5O and a molecular weight of 358.63 g/mol. Its IUPAC name is N-(4-bromo-2-chlorophenyl)-2-[4-(methylaminomethyl)triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-chlorophenyl)-2-[4-(methylaminomethyl)triazol-1-yl]acetamide
PubChem CID66193871
Molecular FormulaC12H13BrClN5O
Molecular Weight358.63 g/mol
Exact Mass357.00
IUPAC NameN-(4-bromo-2-chlorophenyl)-2-[4-(methylaminomethyl)triazol-1-yl]acetamide
SMILESCNCc1cn(CC(=O)Nc2ccc(Br)cc2Cl)nn1
InChIInChI=1S/C12H13BrClN5O/c1-15-5-9-6-19(18-17-9)7-12(20)16-11-3-2-8(13)4-10(11)14/h2-4,6,15H,5,7H2,1H3,(H,16,20)
InChIKeyZORNOQJAHVACTC-UHFFFAOYSA-N
XLogP2.05
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.63
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-aminopropyl)triazol-1-yl]-N-(4-bromo-2-chlorophenyl)acetamide
CID 106220930
1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62060401
N-(4-bromo-2-chlorophenyl)-2-[4-(1-hydroxyethyl)triazol-1-yl]acetamide
CID 81444684
N-(5-fluoro-2-methylphenyl)-2-[4-(methylaminomethyl)triazol-1-yl]acetamide
CID 66214830
2-[4-(aminomethyl)triazol-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide
CID 62054655
N-(4-bromo-2-fluorophenyl)-2-[4-(2-hydroxyethyl)triazol-1-yl]acetamide
CID 62401150
N-[(2-chlorophenyl)methyl]-2-[4-(methylaminomethyl)triazol-1-yl]acetamide
CID 66214231
2-[4-(aminomethyl)triazol-1-yl]-N-(2,4,5-trichlorophenyl)acetamide
CID 62054464
2-[4-(aminomethyl)triazol-1-yl]-N-(5-bromo-2-methoxyphenyl)acetamide
CID 115459682
N-(4-bromo-2-chlorophenyl)-2-(1,2,4-triazol-4-yl)acetamide
CID 166188233
N-(4-bromo-2-chlorophenyl)-2-hydroxyacetamide
CID 43558842
N-(2-chloro-4-methylphenyl)-2-(4-formyltriazol-1-yl)acetamide
CID 66215979

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-chlorophenyl)-2-[4-(methylaminomethyl)triazol-1-yl]acetamide?
The IUPAC name of N-(4-bromo-2-chlorophenyl)-2-[4-(methylaminomethyl)triazol-1-yl]acetamide (CID 66193871) is N-(4-bromo-2-chlorophenyl)-2-[4-(methylaminomethyl)triazol-1-yl]acetamide.
What is the SMILES notation for N-(4-bromo-2-chlorophenyl)-2-[4-(methylaminomethyl)triazol-1-yl]acetamide?
The canonical SMILES for N-(4-bromo-2-chlorophenyl)-2-[4-(methylaminomethyl)triazol-1-yl]acetamide is CNCc1cn(CC(=O)Nc2ccc(Br)cc2Cl)nn1.
What is the InChIKey of N-(4-bromo-2-chlorophenyl)-2-[4-(methylaminomethyl)triazol-1-yl]acetamide?
The InChIKey is ZORNOQJAHVACTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN5O/c1-15-5-9-6-19(18-17-9)7-12(20)16-11-3-2-8(13)4-10(11)14/h2-4,6,15H,5,7H2,1H3,(H,16,20).
What are the key properties of N-(4-bromo-2-chlorophenyl)-2-[4-(methylaminomethyl)triazol-1-yl]acetamide?
N-(4-bromo-2-chlorophenyl)-2-[4-(methylaminomethyl)triazol-1-yl]acetamide has a molecular weight of 358.63 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-chlorophenyl)-2-[4-(methylaminomethyl)triazol-1-yl]acetamide is sourced from PubChem (CID 66193871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).