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

C22H17F3N4OS2 — CID 3548905

IUPAC2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESCC(Sc1nnc(-c2cccs2)n1-c1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H17F3N4OS2/c1-14(20(30)26-16-8-5-7-15(13-16)22(23,24)25)32-21-28-27-19(18-11-6-12-31-18)29(21)17-9-3-2-4-10-17/h2-14H,1H3,(H,26,30)
InChIKeyGMZOCUYWBRGYBW-UHFFFAOYSA-N
MW474.53 g/mol
LogP6.13
Rot. Bonds6

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

2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 3548905) 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]propanamide.

Molecular Properties

Compound Name2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID3548905
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]propanamide
SMILESCC(Sc1nnc(-c2cccs2)n1-c1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H17F3N4OS2/c1-14(20(30)26-16-8-5-7-15(13-16)22(23,24)25)32-21-28-27-19(18-11-6-12-31-18)29(21)17-9-3-2-4-10-17/h2-14H,1H3,(H,26,30)
InChIKeyGMZOCUYWBRGYBW-UHFFFAOYSA-N
XLogP6.13
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.53
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methylphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 112780024
(2S)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 7272673
(2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 7895309
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 16608867
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 16518801
(2R)-N-cyclopentyl-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2632233
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide
CID 46618194
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 60598380
(2R)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 2105871
N-(3-acetylphenyl)-2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42884961
2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 42741419
2-[[(2R)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 41235778

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]propanamide?
The IUPAC name of 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide (CID 3548905) is 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide is CC(Sc1nnc(-c2cccs2)n1-c1ccccc1)C(=O)Nc1cccc(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]propanamide?
The InChIKey is GMZOCUYWBRGYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4OS2/c1-14(20(30)26-16-8-5-7-15(13-16)22(23,24)25)32-21-28-27-19(18-11-6-12-31-18)29(21)17-9-3-2-4-10-17/h2-14H,1H3,(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]propanamide?
2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 474.53 g/mol, XLogP of 6.13, 6 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]propanamide is sourced from PubChem (CID 3548905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).