4-oxo-4-thiophen-2-yl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide

C11H9F3N4O2S — CID 36579570

IUPAC4-oxo-4-thiophen-2-yl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide
SMILESO=C(CCC(=O)c1cccs1)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C11H9F3N4O2S/c12-11(13,14)9-16-10(18-17-9)15-8(20)4-3-6(19)7-2-1-5-21-7/h1-2,5H,3-4H2,(H2,15,16,17,18,20)
InChIKeyRFPIUUOCVAPDCH-UHFFFAOYSA-N
MW318.28 g/mol
LogP2.49
Rot. Bonds5

About 4-oxo-4-thiophen-2-yl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide

4-oxo-4-thiophen-2-yl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide (PubChem CID 36579570) has the molecular formula C11H9F3N4O2S and a molecular weight of 318.28 g/mol. Its IUPAC name is 4-oxo-4-thiophen-2-yl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide.

Molecular Properties

Compound Name4-oxo-4-thiophen-2-yl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide
PubChem CID36579570
Molecular FormulaC11H9F3N4O2S
Molecular Weight318.28 g/mol
Exact Mass318.04
IUPAC Name4-oxo-4-thiophen-2-yl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide
SMILESO=C(CCC(=O)c1cccs1)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C11H9F3N4O2S/c12-11(13,14)9-16-10(18-17-9)15-8(20)4-3-6(19)7-2-1-5-21-7/h1-2,5H,3-4H2,(H2,15,16,17,18,20)
InChIKeyRFPIUUOCVAPDCH-UHFFFAOYSA-N
XLogP2.49
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-thiophen-2-yl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide
CID 43051639
N-(4-fluoro-1H-indazol-3-yl)-4-oxo-4-thiophen-2-ylbutanamide
CID 47090311
N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]octanamide
CID 78805803
4-amino-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pentanamide
CID 120558788
N-(4-methylphenyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 954394
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-oxo-4-thiophen-2-ylbutanamide
CID 2474406
N-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-3-oxopropyl]thiophene-2-carboxamide
CID 78927721
N-(6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-4-oxo-4-thiophen-2-ylbutanamide
CID 108740560
2-(2-methoxyphenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
CID 36579720
2-ethoxy-N-[2-oxo-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]ethyl]benzamide
CID 43061330
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
CID 36580046
2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
CID 134023096

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-thiophen-2-yl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide?
The IUPAC name of 4-oxo-4-thiophen-2-yl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide (CID 36579570) is 4-oxo-4-thiophen-2-yl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide.
What is the SMILES notation for 4-oxo-4-thiophen-2-yl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide?
The canonical SMILES for 4-oxo-4-thiophen-2-yl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide is O=C(CCC(=O)c1cccs1)Nc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 4-oxo-4-thiophen-2-yl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide?
The InChIKey is RFPIUUOCVAPDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O2S/c12-11(13,14)9-16-10(18-17-9)15-8(20)4-3-6(19)7-2-1-5-21-7/h1-2,5H,3-4H2,(H2,15,16,17,18,20).
What are the key properties of 4-oxo-4-thiophen-2-yl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide?
4-oxo-4-thiophen-2-yl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide has a molecular weight of 318.28 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-thiophen-2-yl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide is sourced from PubChem (CID 36579570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).