2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

C22H17F3N4OS2 — CID 42741419

IUPAC2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H17F3N4OS2/c23-22(24,25)16-7-4-6-15(12-16)13-26-19(30)14-32-21-28-27-20(18-10-5-11-31-18)29(21)17-8-2-1-3-9-17/h1-12H,13-14H2,(H,26,30)
InChIKeyMAOLJLKIMFTSGU-UHFFFAOYSA-N
MW474.53 g/mol
LogP5.42
Rot. Bonds7

About 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 42741419) has the molecular formula C22H17F3N4OS2 and a molecular weight of 474.53 g/mol. Its IUPAC name is 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID42741419
Molecular FormulaC22H17F3N4OS2
Molecular Weight474.53 g/mol
Exact Mass474.08
IUPAC Name2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H17F3N4OS2/c23-22(24,25)16-7-4-6-15(12-16)13-26-19(30)14-32-21-28-27-20(18-10-5-11-31-18)29(21)17-8-2-1-3-9-17/h1-12H,13-14H2,(H,26,30)
InChIKeyMAOLJLKIMFTSGU-UHFFFAOYSA-N
XLogP5.42
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.53
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 856918
N-(2-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2357566
2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 3548905
3-(3-phenylprop-2-enylsulfanyl)-5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 3341151
N-(2-methoxyethyl)-2-[[5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83283967
N-benzyl-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137155971
2-pyrimidin-2-ylsulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 4271129
methyl 3-oxo-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 2348696
N-(3,5-dimethoxyphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5145011
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 42414904
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 582245
N-[(2R)-1-methoxypropan-2-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7846567

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (CID 42741419) is 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is MAOLJLKIMFTSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4OS2/c23-22(24,25)16-7-4-6-15(12-16)13-26-19(30)14-32-21-28-27-20(18-10-5-11-31-18)29(21)17-8-2-1-3-9-17/h1-12H,13-14H2,(H,26,30).
What are the key properties of 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 474.53 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 42741419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).