5-amino-2-bromo-4-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide

C12H13BrFN5O — CID 63329018

IUPAC5-amino-2-bromo-4-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCn1cnnc1CCNC(=O)c1cc(N)c(F)cc1Br
InChIInChI=1S/C12H13BrFN5O/c1-19-6-17-18-11(19)2-3-16-12(20)7-4-10(15)9(14)5-8(7)13/h4-6H,2-3,15H2,1H3,(H,16,20)
InChIKeyJETPHNDSTDXPDD-UHFFFAOYSA-N
MW342.17 g/mol
LogP1.27
Rot. Bonds4

About 5-amino-2-bromo-4-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide

5-amino-2-bromo-4-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 63329018) has the molecular formula C12H13BrFN5O and a molecular weight of 342.17 g/mol. Its IUPAC name is 5-amino-2-bromo-4-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name5-amino-2-bromo-4-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID63329018
Molecular FormulaC12H13BrFN5O
Molecular Weight342.17 g/mol
Exact Mass341.03
IUPAC Name5-amino-2-bromo-4-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCn1cnnc1CCNC(=O)c1cc(N)c(F)cc1Br
InChIInChI=1S/C12H13BrFN5O/c1-19-6-17-18-11(19)2-3-16-12(20)7-4-10(15)9(14)5-8(7)13/h4-6H,2-3,15H2,1H3,(H,16,20)
InChIKeyJETPHNDSTDXPDD-UHFFFAOYSA-N
XLogP1.27
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-bromo-4-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide
CID 62814568
N-(2-acetamidoethyl)-5-amino-2-bromo-4-fluorobenzamide
CID 55118573
5-amino-4-bromo-2-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 116530330
5-amino-2-bromo-N-ethyl-4-fluorobenzamide
CID 62831065
3-fluoro-2-(methylamino)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 63331174
4-bromo-3-hydroxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 103872993
5-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiophene-3-carboxamide
CID 63330474
5-amino-2-bromo-4-fluoro-N-(5,5,5-trifluoropentyl)benzamide
CID 115514877
5-amino-2-bromo-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 62815101
5-amino-2-bromo-4-fluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzamide
CID 62815798
5-amino-2-bromo-4-fluoro-N-(2-hydroxypropyl)benzamide
CID 62815767
2,6-dichloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyridine-4-carboxamide
CID 63330503

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-bromo-4-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 5-amino-2-bromo-4-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide (CID 63329018) is 5-amino-2-bromo-4-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 5-amino-2-bromo-4-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 5-amino-2-bromo-4-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide is Cn1cnnc1CCNC(=O)c1cc(N)c(F)cc1Br.
What is the InChIKey of 5-amino-2-bromo-4-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is JETPHNDSTDXPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN5O/c1-19-6-17-18-11(19)2-3-16-12(20)7-4-10(15)9(14)5-8(7)13/h4-6H,2-3,15H2,1H3,(H,16,20).
What are the key properties of 5-amino-2-bromo-4-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
5-amino-2-bromo-4-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 342.17 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-bromo-4-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 63329018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).