3-fluoro-4-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide

C11H8F4N4O — CID 43022522

IUPAC3-fluoro-4-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
SMILESCc1ccc(C(=O)Nc2n[nH]c(C(F)(F)F)n2)cc1F
InChIInChI=1S/C11H8F4N4O/c1-5-2-3-6(4-7(5)12)8(20)16-10-17-9(18-19-10)11(13,14)15/h2-4H,1H3,(H2,16,17,18,19,20)
InChIKeyLKTBGOJKDBQEBM-UHFFFAOYSA-N
MW288.20 g/mol
LogP2.52
Rot. Bonds2

About 3-fluoro-4-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide

3-fluoro-4-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide (PubChem CID 43022522) has the molecular formula C11H8F4N4O and a molecular weight of 288.20 g/mol. Its IUPAC name is 3-fluoro-4-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
PubChem CID43022522
Molecular FormulaC11H8F4N4O
Molecular Weight288.20 g/mol
Exact Mass288.06
IUPAC Name3-fluoro-4-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
SMILESCc1ccc(C(=O)Nc2n[nH]c(C(F)(F)F)n2)cc1F
InChIInChI=1S/C11H8F4N4O/c1-5-2-3-6(4-7(5)12)8(20)16-10-17-9(18-19-10)11(13,14)15/h2-4H,1H3,(H2,16,17,18,19,20)
InChIKeyLKTBGOJKDBQEBM-UHFFFAOYSA-N
XLogP2.52
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide?
The IUPAC name of 3-fluoro-4-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide (CID 43022522) is 3-fluoro-4-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for 3-fluoro-4-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for 3-fluoro-4-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide is Cc1ccc(C(=O)Nc2n[nH]c(C(F)(F)F)n2)cc1F.
What is the InChIKey of 3-fluoro-4-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide?
The InChIKey is LKTBGOJKDBQEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F4N4O/c1-5-2-3-6(4-7(5)12)8(20)16-10-17-9(18-19-10)11(13,14)15/h2-4H,1H3,(H2,16,17,18,19,20).
What are the key properties of 3-fluoro-4-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide?
3-fluoro-4-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide has a molecular weight of 288.20 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 43022522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).