5-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide

C11H8F4N4O — CID 169403623

IUPAC5-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
SMILESCc1cc(-c2n[nH]nc2C(N)=O)cc(C(F)(F)F)c1F
InChIInChI=1S/C11H8F4N4O/c1-4-2-5(3-6(7(4)12)11(13,14)15)8-9(10(16)20)18-19-17-8/h2-3H,1H3,(H2,16,20)(H,17,18,19)
InChIKeyABXYRHNPZWAJMV-UHFFFAOYSA-N
MW288.20 g/mol
LogP2.04
Rot. Bonds2

About 5-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide

5-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide (PubChem CID 169403623) has the molecular formula C11H8F4N4O and a molecular weight of 288.20 g/mol. Its IUPAC name is 5-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
PubChem CID169403623
Molecular FormulaC11H8F4N4O
Molecular Weight288.20 g/mol
Exact Mass288.06
IUPAC Name5-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
SMILESCc1cc(-c2n[nH]nc2C(N)=O)cc(C(F)(F)F)c1F
InChIInChI=1S/C11H8F4N4O/c1-4-2-5(3-6(7(4)12)11(13,14)15)8-9(10(16)20)18-19-17-8/h2-3H,1H3,(H2,16,20)(H,17,18,19)
InChIKeyABXYRHNPZWAJMV-UHFFFAOYSA-N
XLogP2.04
TPSA84.66 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 ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide?
The IUPAC name of 5-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide (CID 169403623) is 5-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide?
The canonical SMILES for 5-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide is Cc1cc(-c2n[nH]nc2C(N)=O)cc(C(F)(F)F)c1F.
What is the InChIKey of 5-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide?
The InChIKey is ABXYRHNPZWAJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F4N4O/c1-4-2-5(3-6(7(4)12)11(13,14)15)8-9(10(16)20)18-19-17-8/h2-3H,1H3,(H2,16,20)(H,17,18,19).
What are the key properties of 5-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide?
5-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide has a molecular weight of 288.20 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 169403623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).