N-[(4-fluorophenyl)methyl]-2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetamide

C13H12F4N4O2 — CID 71793628

IUPACN-[(4-fluorophenyl)methyl]-2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetamide
SMILESCn1c(C(F)(F)F)nn(CC(=O)NCc2ccc(F)cc2)c1=O
InChIInChI=1S/C13H12F4N4O2/c1-20-11(13(15,16)17)19-21(12(20)23)7-10(22)18-6-8-2-4-9(14)5-3-8/h2-5H,6-7H2,1H3,(H,18,22)
InChIKeyGWSXEFOMRHIPSA-UHFFFAOYSA-N
MW332.26 g/mol
LogP1.06
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetamide

N-[(4-fluorophenyl)methyl]-2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetamide (PubChem CID 71793628) has the molecular formula C13H12F4N4O2 and a molecular weight of 332.26 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetamide
PubChem CID71793628
Molecular FormulaC13H12F4N4O2
Molecular Weight332.26 g/mol
Exact Mass332.09
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetamide
SMILESCn1c(C(F)(F)F)nn(CC(=O)NCc2ccc(F)cc2)c1=O
InChIInChI=1S/C13H12F4N4O2/c1-20-11(13(15,16)17)19-21(12(20)23)7-10(22)18-6-8-2-4-9(14)5-3-8/h2-5H,6-7H2,1H3,(H,18,22)
InChIKeyGWSXEFOMRHIPSA-UHFFFAOYSA-N
XLogP1.06
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetamide (CID 71793628) is N-[(4-fluorophenyl)methyl]-2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetamide is Cn1c(C(F)(F)F)nn(CC(=O)NCc2ccc(F)cc2)c1=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetamide?
The InChIKey is GWSXEFOMRHIPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4N4O2/c1-20-11(13(15,16)17)19-21(12(20)23)7-10(22)18-6-8-2-4-9(14)5-3-8/h2-5H,6-7H2,1H3,(H,18,22).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetamide?
N-[(4-fluorophenyl)methyl]-2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetamide has a molecular weight of 332.26 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetamide is sourced from PubChem (CID 71793628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).