2,2,2-trifluoro-N-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]acetamide

C11H11F3N4OS2 — CID 71968288

IUPAC2,2,2-trifluoro-N-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]acetamide
SMILESO=C(NCCCSc1n[nH]c(-c2cccs2)n1)C(F)(F)F
InChIInChI=1S/C11H11F3N4OS2/c12-11(13,14)9(19)15-4-2-6-21-10-16-8(17-18-10)7-3-1-5-20-7/h1,3,5H,2,4,6H2,(H,15,19)(H,16,17,18)
InChIKeyKSUKCTRNOUDBEP-UHFFFAOYSA-N
MW336.36 g/mol
LogP2.69
Rot. Bonds6

About 2,2,2-trifluoro-N-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]acetamide

2,2,2-trifluoro-N-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]acetamide (PubChem CID 71968288) has the molecular formula C11H11F3N4OS2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]acetamide
PubChem CID71968288
Molecular FormulaC11H11F3N4OS2
Molecular Weight336.36 g/mol
Exact Mass336.03
IUPAC Name2,2,2-trifluoro-N-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]acetamide
SMILESO=C(NCCCSc1n[nH]c(-c2cccs2)n1)C(F)(F)F
InChIInChI=1S/C11H11F3N4OS2/c12-11(13,14)9(19)15-4-2-6-21-10-16-8(17-18-10)7-3-1-5-20-7/h1,3,5H,2,4,6H2,(H,15,19)(H,16,17,18)
InChIKeyKSUKCTRNOUDBEP-UHFFFAOYSA-N
XLogP2.69
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoro-N-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]acetamide with MolForge

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Related Compounds

3-pentylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole
CID 75415148
2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4274700
2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 6927999
N-(3-ethoxypropylcarbamoyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7457441
N-benzyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3901344
1-phenyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7457488
N-(cyclopropylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 47144784
2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 5130921
1-(azetidin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 38910140
5-thiophen-2-yl-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
CID 7857259
N-(thiophen-2-ylmethylcarbamoyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 34787943
1-(1H-pyrrol-2-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 9361289

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]acetamide (CID 71968288) is 2,2,2-trifluoro-N-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]acetamide is O=C(NCCCSc1n[nH]c(-c2cccs2)n1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]acetamide?
The InChIKey is KSUKCTRNOUDBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4OS2/c12-11(13,14)9(19)15-4-2-6-21-10-16-8(17-18-10)7-3-1-5-20-7/h1,3,5H,2,4,6H2,(H,15,19)(H,16,17,18).
What are the key properties of 2,2,2-trifluoro-N-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]acetamide?
2,2,2-trifluoro-N-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]acetamide has a molecular weight of 336.36 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]acetamide is sourced from PubChem (CID 71968288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).