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

C12H13BrN4O — CID 54878197

IUPAC2-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCC(NC(=O)c1ccccc1Br)c1nncn1C
InChIInChI=1S/C12H13BrN4O/c1-8(11-16-14-7-17(11)2)15-12(18)9-5-3-4-6-10(9)13/h3-8H,1-2H3,(H,15,18)
InChIKeyCMFUIKIXJNWVFO-UHFFFAOYSA-N
MW309.17 g/mol
LogP2.07
Rot. Bonds3

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

2-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 54878197) has the molecular formula C12H13BrN4O and a molecular weight of 309.17 g/mol. Its IUPAC name is 2-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID54878197
Molecular FormulaC12H13BrN4O
Molecular Weight309.17 g/mol
Exact Mass308.03
IUPAC Name2-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCC(NC(=O)c1ccccc1Br)c1nncn1C
InChIInChI=1S/C12H13BrN4O/c1-8(11-16-14-7-17(11)2)15-12(18)9-5-3-4-6-10(9)13/h3-8H,1-2H3,(H,15,18)
InChIKeyCMFUIKIXJNWVFO-UHFFFAOYSA-N
XLogP2.07
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]benzoic acid
CID 60941368
5-amino-2-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 62119905
2,3-difluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 62659999
5-bromo-2-hydroxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 103874904
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]quinoxaline-5-carboxamide
CID 131925216
2-(3-aminoprop-1-ynyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 62103795
2-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide
CID 95279293
2-benzylsulfonyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 131951150
2-chloro-5-hydroxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 106501729
(2S)-2-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-phenylacetamide
CID 104897284
2-fluoro-5-methyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 55083285
5-amino-2-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 62117116

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 2-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide (CID 54878197) is 2-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 2-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide is CC(NC(=O)c1ccccc1Br)c1nncn1C.
What is the InChIKey of 2-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is CMFUIKIXJNWVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O/c1-8(11-16-14-7-17(11)2)15-12(18)9-5-3-4-6-10(9)13/h3-8H,1-2H3,(H,15,18).
What are the key properties of 2-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
2-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 309.17 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 54878197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).