4,4,4-trifluoro-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butanamide

C9H13F3N4O — CID 96559340

IUPAC4,4,4-trifluoro-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butanamide
SMILESC[C@@H](Cn1cncn1)NC(=O)CCC(F)(F)F
InChIInChI=1S/C9H13F3N4O/c1-7(4-16-6-13-5-14-16)15-8(17)2-3-9(10,11)12/h5-7H,2-4H2,1H3,(H,15,17)/t7-/m0/s1
InChIKeyFAZBSLKZGXGTGR-ZETCQYMHSA-N
MW250.22 g/mol
LogP1.13
Rot. Bonds5

About 4,4,4-trifluoro-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butanamide

4,4,4-trifluoro-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butanamide (PubChem CID 96559340) has the molecular formula C9H13F3N4O and a molecular weight of 250.22 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butanamide
PubChem CID96559340
Molecular FormulaC9H13F3N4O
Molecular Weight250.22 g/mol
Exact Mass250.10
IUPAC Name4,4,4-trifluoro-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butanamide
SMILESC[C@@H](Cn1cncn1)NC(=O)CCC(F)(F)F
InChIInChI=1S/C9H13F3N4O/c1-7(4-16-6-13-5-14-16)15-8(17)2-3-9(10,11)12/h5-7H,2-4H2,1H3,(H,15,17)/t7-/m0/s1
InChIKeyFAZBSLKZGXGTGR-ZETCQYMHSA-N
XLogP1.13
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butanamide (CID 96559340) is 4,4,4-trifluoro-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butanamide is C[C@@H](Cn1cncn1)NC(=O)CCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butanamide?
The InChIKey is FAZBSLKZGXGTGR-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13F3N4O/c1-7(4-16-6-13-5-14-16)15-8(17)2-3-9(10,11)12/h5-7H,2-4H2,1H3,(H,15,17)/t7-/m0/s1.
What are the key properties of 4,4,4-trifluoro-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butanamide?
4,4,4-trifluoro-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butanamide has a molecular weight of 250.22 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butanamide is sourced from PubChem (CID 96559340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).