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

C9H13F3N4O — CID 91780856

IUPAC4,4,4-trifluoro-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
SMILESCn1ncnc1CCNC(=O)CCC(F)(F)F
InChIInChI=1S/C9H13F3N4O/c1-16-7(14-6-15-16)3-5-13-8(17)2-4-9(10,11)12/h6H,2-5H2,1H3,(H,13,17)
InChIKeyFTQQCEOIFPRKLX-UHFFFAOYSA-N
MW250.22 g/mol
LogP0.82
Rot. Bonds5

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

4,4,4-trifluoro-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]butanamide (PubChem CID 91780856) has the molecular formula C9H13F3N4O and a molecular weight of 250.22 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
PubChem CID91780856
Molecular FormulaC9H13F3N4O
Molecular Weight250.22 g/mol
Exact Mass250.10
IUPAC Name4,4,4-trifluoro-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
SMILESCn1ncnc1CCNC(=O)CCC(F)(F)F
InChIInChI=1S/C9H13F3N4O/c1-16-7(14-6-15-16)3-5-13-8(17)2-4-9(10,11)12/h6H,2-5H2,1H3,(H,13,17)
InChIKeyFTQQCEOIFPRKLX-UHFFFAOYSA-N
XLogP0.82
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 ≤ 50.82
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-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]butanamide (CID 91780856) is 4,4,4-trifluoro-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]butanamide is Cn1ncnc1CCNC(=O)CCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]butanamide?
The InChIKey is FTQQCEOIFPRKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O/c1-16-7(14-6-15-16)3-5-13-8(17)2-4-9(10,11)12/h6H,2-5H2,1H3,(H,13,17).
What are the key properties of 4,4,4-trifluoro-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]butanamide?
4,4,4-trifluoro-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]butanamide has a molecular weight of 250.22 g/mol, XLogP of 0.82, 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-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]butanamide is sourced from PubChem (CID 91780856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).