N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide

C12H15F3N6O2 — CID 110000277

IUPACN-(5-ethyl-1H-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
SMILESCCc1nc(NC(=O)CC(O)(c2nccn2C)C(F)(F)F)n[nH]1
InChIInChI=1S/C12H15F3N6O2/c1-3-7-17-10(20-19-7)18-8(22)6-11(23,12(13,14)15)9-16-4-5-21(9)2/h4-5,23H,3,6H2,1-2H3,(H2,17,18,19,20,22)
InChIKeyJDHNLNQHLSSTQG-UHFFFAOYSA-N
MW332.29 g/mol
LogP0.88
Rot. Bonds5

About N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide

N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide (PubChem CID 110000277) has the molecular formula C12H15F3N6O2 and a molecular weight of 332.29 g/mol. Its IUPAC name is N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide.

Molecular Properties

Compound NameN-(5-ethyl-1H-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
PubChem CID110000277
Molecular FormulaC12H15F3N6O2
Molecular Weight332.29 g/mol
Exact Mass332.12
IUPAC NameN-(5-ethyl-1H-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
SMILESCCc1nc(NC(=O)CC(O)(c2nccn2C)C(F)(F)F)n[nH]1
InChIInChI=1S/C12H15F3N6O2/c1-3-7-17-10(20-19-7)18-8(22)6-11(23,12(13,14)15)9-16-4-5-21(9)2/h4-5,23H,3,6H2,1-2H3,(H2,17,18,19,20,22)
InChIKeyJDHNLNQHLSSTQG-UHFFFAOYSA-N
XLogP0.88
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide?
The IUPAC name of N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide (CID 110000277) is N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide.
What is the SMILES notation for N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide?
The canonical SMILES for N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide is CCc1nc(NC(=O)CC(O)(c2nccn2C)C(F)(F)F)n[nH]1.
What is the InChIKey of N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide?
The InChIKey is JDHNLNQHLSSTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N6O2/c1-3-7-17-10(20-19-7)18-8(22)6-11(23,12(13,14)15)9-16-4-5-21(9)2/h4-5,23H,3,6H2,1-2H3,(H2,17,18,19,20,22).
What are the key properties of N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide?
N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide has a molecular weight of 332.29 g/mol, XLogP of 0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide is sourced from PubChem (CID 110000277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).