3-bromo-5-fluoro-2-methyl-N-[2-(2H-triazol-4-yl)propan-2-yl]benzamide

C13H14BrFN4O — CID 138053967

IUPAC3-bromo-5-fluoro-2-methyl-N-[2-(2H-triazol-4-yl)propan-2-yl]benzamide
SMILESCc1c(Br)cc(F)cc1C(=O)NC(C)(C)c1cn[nH]n1
InChIInChI=1S/C13H14BrFN4O/c1-7-9(4-8(15)5-10(7)14)12(20)17-13(2,3)11-6-16-19-18-11/h4-6H,1-3H3,(H,17,20)(H,16,18,19)
InChIKeyPJWNJRWBJFKTOK-UHFFFAOYSA-N
MW341.18 g/mol
LogP2.68
Rot. Bonds3

About 3-bromo-5-fluoro-2-methyl-N-[2-(2H-triazol-4-yl)propan-2-yl]benzamide

3-bromo-5-fluoro-2-methyl-N-[2-(2H-triazol-4-yl)propan-2-yl]benzamide (PubChem CID 138053967) has the molecular formula C13H14BrFN4O and a molecular weight of 341.18 g/mol. Its IUPAC name is 3-bromo-5-fluoro-2-methyl-N-[2-(2H-triazol-4-yl)propan-2-yl]benzamide.

Molecular Properties

Compound Name3-bromo-5-fluoro-2-methyl-N-[2-(2H-triazol-4-yl)propan-2-yl]benzamide
PubChem CID138053967
Molecular FormulaC13H14BrFN4O
Molecular Weight341.18 g/mol
Exact Mass340.03
IUPAC Name3-bromo-5-fluoro-2-methyl-N-[2-(2H-triazol-4-yl)propan-2-yl]benzamide
SMILESCc1c(Br)cc(F)cc1C(=O)NC(C)(C)c1cn[nH]n1
InChIInChI=1S/C13H14BrFN4O/c1-7-9(4-8(15)5-10(7)14)12(20)17-13(2,3)11-6-16-19-18-11/h4-6H,1-3H3,(H,17,20)(H,16,18,19)
InChIKeyPJWNJRWBJFKTOK-UHFFFAOYSA-N
XLogP2.68
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.18
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoro-2-methyl-N-[2-(2H-triazol-4-yl)propan-2-yl]benzamide?
The IUPAC name of 3-bromo-5-fluoro-2-methyl-N-[2-(2H-triazol-4-yl)propan-2-yl]benzamide (CID 138053967) is 3-bromo-5-fluoro-2-methyl-N-[2-(2H-triazol-4-yl)propan-2-yl]benzamide.
What is the SMILES notation for 3-bromo-5-fluoro-2-methyl-N-[2-(2H-triazol-4-yl)propan-2-yl]benzamide?
The canonical SMILES for 3-bromo-5-fluoro-2-methyl-N-[2-(2H-triazol-4-yl)propan-2-yl]benzamide is Cc1c(Br)cc(F)cc1C(=O)NC(C)(C)c1cn[nH]n1.
What is the InChIKey of 3-bromo-5-fluoro-2-methyl-N-[2-(2H-triazol-4-yl)propan-2-yl]benzamide?
The InChIKey is PJWNJRWBJFKTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN4O/c1-7-9(4-8(15)5-10(7)14)12(20)17-13(2,3)11-6-16-19-18-11/h4-6H,1-3H3,(H,17,20)(H,16,18,19).
What are the key properties of 3-bromo-5-fluoro-2-methyl-N-[2-(2H-triazol-4-yl)propan-2-yl]benzamide?
3-bromo-5-fluoro-2-methyl-N-[2-(2H-triazol-4-yl)propan-2-yl]benzamide has a molecular weight of 341.18 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoro-2-methyl-N-[2-(2H-triazol-4-yl)propan-2-yl]benzamide is sourced from PubChem (CID 138053967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).