2,2,2-trifluoro-N-[2-(2-fluoro-5-hydroxy-4-methylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide

C12H7F7N4O2 — CID 159887502

IUPAC2,2,2-trifluoro-N-[2-(2-fluoro-5-hydroxy-4-methylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide
SMILESCc1cc(F)c(-n2nc(C(F)(F)F)nc2NC(=O)C(F)(F)F)cc1O
InChIInChI=1S/C12H7F7N4O2/c1-4-2-5(13)6(3-7(4)24)23-10(21-9(25)12(17,18)19)20-8(22-23)11(14,15)16/h2-3,24H,1H3,(H,20,21,22,25)
InChIKeyKGSRANPPDSQQKY-UHFFFAOYSA-N
MW372.20 g/mol
LogP2.94
Rot. Bonds2

About 2,2,2-trifluoro-N-[2-(2-fluoro-5-hydroxy-4-methylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide

2,2,2-trifluoro-N-[2-(2-fluoro-5-hydroxy-4-methylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide (PubChem CID 159887502) has the molecular formula C12H7F7N4O2 and a molecular weight of 372.20 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-(2-fluoro-5-hydroxy-4-methylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-(2-fluoro-5-hydroxy-4-methylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide
PubChem CID159887502
Molecular FormulaC12H7F7N4O2
Molecular Weight372.20 g/mol
Exact Mass372.05
IUPAC Name2,2,2-trifluoro-N-[2-(2-fluoro-5-hydroxy-4-methylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide
SMILESCc1cc(F)c(-n2nc(C(F)(F)F)nc2NC(=O)C(F)(F)F)cc1O
InChIInChI=1S/C12H7F7N4O2/c1-4-2-5(13)6(3-7(4)24)23-10(21-9(25)12(17,18)19)20-8(22-23)11(14,15)16/h2-3,24H,1H3,(H,20,21,22,25)
InChIKeyKGSRANPPDSQQKY-UHFFFAOYSA-N
XLogP2.94
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.20
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-(2-fluoro-5-hydroxy-4-methylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-(2-fluoro-5-hydroxy-4-methylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide (CID 159887502) is 2,2,2-trifluoro-N-[2-(2-fluoro-5-hydroxy-4-methylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-(2-fluoro-5-hydroxy-4-methylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-(2-fluoro-5-hydroxy-4-methylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide is Cc1cc(F)c(-n2nc(C(F)(F)F)nc2NC(=O)C(F)(F)F)cc1O.
What is the InChIKey of 2,2,2-trifluoro-N-[2-(2-fluoro-5-hydroxy-4-methylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide?
The InChIKey is KGSRANPPDSQQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F7N4O2/c1-4-2-5(13)6(3-7(4)24)23-10(21-9(25)12(17,18)19)20-8(22-23)11(14,15)16/h2-3,24H,1H3,(H,20,21,22,25).
What are the key properties of 2,2,2-trifluoro-N-[2-(2-fluoro-5-hydroxy-4-methylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide?
2,2,2-trifluoro-N-[2-(2-fluoro-5-hydroxy-4-methylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide has a molecular weight of 372.20 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-(2-fluoro-5-hydroxy-4-methylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 159887502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).