2-[4-(3-aminopropyl)triazol-1-yl]-N-(4-bromo-2-chlorophenyl)acetamide

C13H15BrClN5O — CID 106220930

IUPAC2-[4-(3-aminopropyl)triazol-1-yl]-N-(4-bromo-2-chlorophenyl)acetamide
SMILESNCCCc1cn(CC(=O)Nc2ccc(Br)cc2Cl)nn1
InChIInChI=1S/C13H15BrClN5O/c14-9-3-4-12(11(15)6-9)17-13(21)8-20-7-10(18-19-20)2-1-5-16/h3-4,6-7H,1-2,5,8,16H2,(H,17,21)
InChIKeyIGYRSWZKGNPAIN-UHFFFAOYSA-N
MW372.65 g/mol
LogP2.22
Rot. Bonds6

About 2-[4-(3-aminopropyl)triazol-1-yl]-N-(4-bromo-2-chlorophenyl)acetamide

2-[4-(3-aminopropyl)triazol-1-yl]-N-(4-bromo-2-chlorophenyl)acetamide (PubChem CID 106220930) has the molecular formula C13H15BrClN5O and a molecular weight of 372.65 g/mol. Its IUPAC name is 2-[4-(3-aminopropyl)triazol-1-yl]-N-(4-bromo-2-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(3-aminopropyl)triazol-1-yl]-N-(4-bromo-2-chlorophenyl)acetamide
PubChem CID106220930
Molecular FormulaC13H15BrClN5O
Molecular Weight372.65 g/mol
Exact Mass371.01
IUPAC Name2-[4-(3-aminopropyl)triazol-1-yl]-N-(4-bromo-2-chlorophenyl)acetamide
SMILESNCCCc1cn(CC(=O)Nc2ccc(Br)cc2Cl)nn1
InChIInChI=1S/C13H15BrClN5O/c14-9-3-4-12(11(15)6-9)17-13(21)8-20-7-10(18-19-20)2-1-5-16/h3-4,6-7H,1-2,5,8,16H2,(H,17,21)
InChIKeyIGYRSWZKGNPAIN-UHFFFAOYSA-N
XLogP2.22
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.65
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromo-2-chlorophenyl)-2-[4-(methylaminomethyl)triazol-1-yl]acetamide
CID 66193871
1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62060401
2-[4-(3-aminopropyl)triazol-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 106220964
N-(4-bromo-2-fluorophenyl)-2-[4-(2-hydroxyethyl)triazol-1-yl]acetamide
CID 62401150
2-[4-(3-aminopropyl)triazol-1-yl]-N-(2-fluorophenyl)acetamide
CID 106221500
2-[4-(aminomethyl)triazol-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide
CID 62054655
N-(4-bromo-2-chlorophenyl)-2-[4-(1-hydroxyethyl)triazol-1-yl]acetamide
CID 81444684
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
methyl N-[2-[4-(3-aminopropyl)triazol-1-yl]acetyl]carbamate
CID 106221194
2-[4-(2-aminoethyl)triazol-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 116642027
2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dichloro-4-methylphenyl)acetamide
CID 104727118

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-aminopropyl)triazol-1-yl]-N-(4-bromo-2-chlorophenyl)acetamide?
The IUPAC name of 2-[4-(3-aminopropyl)triazol-1-yl]-N-(4-bromo-2-chlorophenyl)acetamide (CID 106220930) is 2-[4-(3-aminopropyl)triazol-1-yl]-N-(4-bromo-2-chlorophenyl)acetamide.
What is the SMILES notation for 2-[4-(3-aminopropyl)triazol-1-yl]-N-(4-bromo-2-chlorophenyl)acetamide?
The canonical SMILES for 2-[4-(3-aminopropyl)triazol-1-yl]-N-(4-bromo-2-chlorophenyl)acetamide is NCCCc1cn(CC(=O)Nc2ccc(Br)cc2Cl)nn1.
What is the InChIKey of 2-[4-(3-aminopropyl)triazol-1-yl]-N-(4-bromo-2-chlorophenyl)acetamide?
The InChIKey is IGYRSWZKGNPAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN5O/c14-9-3-4-12(11(15)6-9)17-13(21)8-20-7-10(18-19-20)2-1-5-16/h3-4,6-7H,1-2,5,8,16H2,(H,17,21).
What are the key properties of 2-[4-(3-aminopropyl)triazol-1-yl]-N-(4-bromo-2-chlorophenyl)acetamide?
2-[4-(3-aminopropyl)triazol-1-yl]-N-(4-bromo-2-chlorophenyl)acetamide has a molecular weight of 372.65 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-aminopropyl)triazol-1-yl]-N-(4-bromo-2-chlorophenyl)acetamide is sourced from PubChem (CID 106220930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).