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

C9H13F3N4O — CID 99959987

IUPAC4,4,4-trifluoro-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]butanamide
SMILESCc1nc([C@H](C)NC(=O)CCC(F)(F)F)n[nH]1
InChIInChI=1S/C9H13F3N4O/c1-5(8-14-6(2)15-16-8)13-7(17)3-4-9(10,11)12/h5H,3-4H2,1-2H3,(H,13,17)(H,14,15,16)/t5-/m0/s1
InChIKeyYKRBZASUIOEZKR-YFKPBYRVSA-N
MW250.22 g/mol
LogP1.63
Rot. Bonds4

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

4,4,4-trifluoro-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]butanamide (PubChem CID 99959987) has the molecular formula C9H13F3N4O and a molecular weight of 250.22 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]butanamide
PubChem CID99959987
Molecular FormulaC9H13F3N4O
Molecular Weight250.22 g/mol
Exact Mass250.10
IUPAC Name4,4,4-trifluoro-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]butanamide
SMILESCc1nc([C@H](C)NC(=O)CCC(F)(F)F)n[nH]1
InChIInChI=1S/C9H13F3N4O/c1-5(8-14-6(2)15-16-8)13-7(17)3-4-9(10,11)12/h5H,3-4H2,1-2H3,(H,13,17)(H,14,15,16)/t5-/m0/s1
InChIKeyYKRBZASUIOEZKR-YFKPBYRVSA-N
XLogP1.63
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.63
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-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]butanamide (CID 99959987) is 4,4,4-trifluoro-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]butanamide is Cc1nc([C@H](C)NC(=O)CCC(F)(F)F)n[nH]1.
What is the InChIKey of 4,4,4-trifluoro-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]butanamide?
The InChIKey is YKRBZASUIOEZKR-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H13F3N4O/c1-5(8-14-6(2)15-16-8)13-7(17)3-4-9(10,11)12/h5H,3-4H2,1-2H3,(H,13,17)(H,14,15,16)/t5-/m0/s1.
What are the key properties of 4,4,4-trifluoro-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]butanamide?
4,4,4-trifluoro-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]butanamide has a molecular weight of 250.22 g/mol, XLogP of 1.63, 4 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-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]butanamide is sourced from PubChem (CID 99959987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).