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

C11H11F3N6O — CID 86287241

IUPAC4,4,4-trifluoro-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]butanamide
SMILESO=C(CCC(F)(F)F)NCc1nc(-c2cnccn2)n[nH]1
InChIInChI=1S/C11H11F3N6O/c12-11(13,14)2-1-9(21)17-6-8-18-10(20-19-8)7-5-15-3-4-16-7/h3-5H,1-2,6H2,(H,17,21)(H,18,19,20)
InChIKeyWIOMJSRMSYCJHO-UHFFFAOYSA-N
MW300.24 g/mol
LogP1.22
Rot. Bonds5

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

4,4,4-trifluoro-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]butanamide (PubChem CID 86287241) has the molecular formula C11H11F3N6O and a molecular weight of 300.24 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]butanamide
PubChem CID86287241
Molecular FormulaC11H11F3N6O
Molecular Weight300.24 g/mol
Exact Mass300.09
IUPAC Name4,4,4-trifluoro-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]butanamide
SMILESO=C(CCC(F)(F)F)NCc1nc(-c2cnccn2)n[nH]1
InChIInChI=1S/C11H11F3N6O/c12-11(13,14)2-1-9(21)17-6-8-18-10(20-19-8)7-5-15-3-4-16-7/h3-5H,1-2,6H2,(H,17,21)(H,18,19,20)
InChIKeyWIOMJSRMSYCJHO-UHFFFAOYSA-N
XLogP1.22
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]butanamide (CID 86287241) is 4,4,4-trifluoro-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]butanamide is O=C(CCC(F)(F)F)NCc1nc(-c2cnccn2)n[nH]1.
What is the InChIKey of 4,4,4-trifluoro-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]butanamide?
The InChIKey is WIOMJSRMSYCJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N6O/c12-11(13,14)2-1-9(21)17-6-8-18-10(20-19-8)7-5-15-3-4-16-7/h3-5H,1-2,6H2,(H,17,21)(H,18,19,20).
What are the key properties of 4,4,4-trifluoro-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]butanamide?
4,4,4-trifluoro-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]butanamide has a molecular weight of 300.24 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]butanamide is sourced from PubChem (CID 86287241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).