N-(3-bromophenyl)-2-(4-formyltriazol-1-yl)acetamide

C11H9BrN4O2 — CID 66216003

IUPACN-(3-bromophenyl)-2-(4-formyltriazol-1-yl)acetamide
SMILESO=Cc1cn(CC(=O)Nc2cccc(Br)c2)nn1
InChIInChI=1S/C11H9BrN4O2/c12-8-2-1-3-9(4-8)13-11(18)6-16-5-10(7-17)14-15-16/h1-5,7H,6H2,(H,13,18)
InChIKeyKMBGSZIQTIFWHP-UHFFFAOYSA-N
MW309.12 g/mol
LogP1.49
Rot. Bonds4

About N-(3-bromophenyl)-2-(4-formyltriazol-1-yl)acetamide

N-(3-bromophenyl)-2-(4-formyltriazol-1-yl)acetamide (PubChem CID 66216003) has the molecular formula C11H9BrN4O2 and a molecular weight of 309.12 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-(4-formyltriazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-(4-formyltriazol-1-yl)acetamide
PubChem CID66216003
Molecular FormulaC11H9BrN4O2
Molecular Weight309.12 g/mol
Exact Mass307.99
IUPAC NameN-(3-bromophenyl)-2-(4-formyltriazol-1-yl)acetamide
SMILESO=Cc1cn(CC(=O)Nc2cccc(Br)c2)nn1
InChIInChI=1S/C11H9BrN4O2/c12-8-2-1-3-9(4-8)13-11(18)6-16-5-10(7-17)14-15-16/h1-5,7H,6H2,(H,13,18)
InChIKeyKMBGSZIQTIFWHP-UHFFFAOYSA-N
XLogP1.49
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.12
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(4-formyltriazol-1-yl)-N-(3-methoxyphenyl)acetamide
CID 66214781
1-[2-(3-bromoanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62059614
2-(4-formyltriazol-1-yl)-N-(4-methylphenyl)acetamide
CID 66215783
1-[2-(3-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 43565364
2-[4-(aminomethyl)pyrazol-1-yl]-N-(3-bromophenyl)acetamide
CID 55168361
N-(2-chloro-4-methylphenyl)-2-(4-formyltriazol-1-yl)acetamide
CID 66215979
N-carbamoyl-2-(4-formyltriazol-1-yl)acetamide
CID 66214589
2-(azepan-1-yl)-N-(3-bromophenyl)acetamide
CID 2958639
2-(4-bromopyrazol-1-yl)-N-(3-methylphenyl)acetamide
CID 60865505
2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-(3-bromophenyl)acetamide
CID 105359633
N-(3-bromophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2695518
2-[4-(1-aminoethyl)triazol-1-yl]-N-(3-methylphenyl)acetamide
CID 114419901

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-(4-formyltriazol-1-yl)acetamide?
The IUPAC name of N-(3-bromophenyl)-2-(4-formyltriazol-1-yl)acetamide (CID 66216003) is N-(3-bromophenyl)-2-(4-formyltriazol-1-yl)acetamide.
What is the SMILES notation for N-(3-bromophenyl)-2-(4-formyltriazol-1-yl)acetamide?
The canonical SMILES for N-(3-bromophenyl)-2-(4-formyltriazol-1-yl)acetamide is O=Cc1cn(CC(=O)Nc2cccc(Br)c2)nn1.
What is the InChIKey of N-(3-bromophenyl)-2-(4-formyltriazol-1-yl)acetamide?
The InChIKey is KMBGSZIQTIFWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O2/c12-8-2-1-3-9(4-8)13-11(18)6-16-5-10(7-17)14-15-16/h1-5,7H,6H2,(H,13,18).
What are the key properties of N-(3-bromophenyl)-2-(4-formyltriazol-1-yl)acetamide?
N-(3-bromophenyl)-2-(4-formyltriazol-1-yl)acetamide has a molecular weight of 309.12 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-(4-formyltriazol-1-yl)acetamide is sourced from PubChem (CID 66216003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).