4,4,4-trifluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide

C7H9F3N4O — CID 79035836

IUPAC4,4,4-trifluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide
SMILESCc1nc(NC(=O)CCC(F)(F)F)n[nH]1
InChIInChI=1S/C7H9F3N4O/c1-4-11-6(14-13-4)12-5(15)2-3-7(8,9)10/h2-3H2,1H3,(H2,11,12,13,14,15)
InChIKeyLIYOFBXGCKVFNC-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.39
Rot. Bonds3

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

4,4,4-trifluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide (PubChem CID 79035836) has the molecular formula C7H9F3N4O and a molecular weight of 222.17 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide
PubChem CID79035836
Molecular FormulaC7H9F3N4O
Molecular Weight222.17 g/mol
Exact Mass222.07
IUPAC Name4,4,4-trifluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide
SMILESCc1nc(NC(=O)CCC(F)(F)F)n[nH]1
InChIInChI=1S/C7H9F3N4O/c1-4-11-6(14-13-4)12-5(15)2-3-7(8,9)10/h2-3H2,1H3,(H2,11,12,13,14,15)
InChIKeyLIYOFBXGCKVFNC-UHFFFAOYSA-N
XLogP1.39
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide?
The IUPAC name of 4,4,4-trifluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide (CID 79035836) is 4,4,4-trifluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide is Cc1nc(NC(=O)CCC(F)(F)F)n[nH]1.
What is the InChIKey of 4,4,4-trifluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide?
The InChIKey is LIYOFBXGCKVFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4O/c1-4-11-6(14-13-4)12-5(15)2-3-7(8,9)10/h2-3H2,1H3,(H2,11,12,13,14,15).
What are the key properties of 4,4,4-trifluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide?
4,4,4-trifluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide has a molecular weight of 222.17 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide is sourced from PubChem (CID 79035836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).