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

C21H14ClF3N4OS2 — CID 40919726

IUPAC(2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-phenyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@@H](Sc1n[nH]c(-c2cccs2)n1)c1ccccc1
InChIInChI=1S/C21H14ClF3N4OS2/c22-13-8-9-15(14(11-13)21(23,24)25)26-19(30)17(12-5-2-1-3-6-12)32-20-27-18(28-29-20)16-7-4-10-31-16/h1-11,17H,(H,26,30)(H,27,28,29)/t17-/m0/s1
InChIKeyAKRFXIQGIUNSPC-KRWDZBQOSA-N
MW494.95 g/mol
LogP6.68
Rot. Bonds6

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

(2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-phenyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 40919726) has the molecular formula C21H14ClF3N4OS2 and a molecular weight of 494.95 g/mol. Its IUPAC name is (2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-phenyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound Name(2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-phenyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID40919726
Molecular FormulaC21H14ClF3N4OS2
Molecular Weight494.95 g/mol
Exact Mass494.02
IUPAC Name(2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-phenyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@@H](Sc1n[nH]c(-c2cccs2)n1)c1ccccc1
InChIInChI=1S/C21H14ClF3N4OS2/c22-13-8-9-15(14(11-13)21(23,24)25)26-19(30)17(12-5-2-1-3-6-12)32-20-27-18(28-29-20)16-7-4-10-31-16/h1-11,17H,(H,26,30)(H,27,28,29)/t17-/m0/s1
InChIKeyAKRFXIQGIUNSPC-KRWDZBQOSA-N
XLogP6.68
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.95
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-phenyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 4967877
(2R)-N-(ethylcarbamoyl)-2-phenyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7857251
N-(ethylcarbamoyl)-2-phenyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17424434
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24608025
2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4274700
N-(5-chloro-2-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51234782
(2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
CID 41001197
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2604452
(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(4-methylquinolin-2-yl)sulfanyl-2-phenylacetamide
CID 2423301
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 5237403
3-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole
CID 7857174
(2S)-N-(3,5-dichlorophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2390270

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-phenyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of (2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-phenyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 40919726) is (2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-phenyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for (2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-phenyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for (2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-phenyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@@H](Sc1n[nH]c(-c2cccs2)n1)c1ccccc1.
What is the InChIKey of (2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-phenyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is AKRFXIQGIUNSPC-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H14ClF3N4OS2/c22-13-8-9-15(14(11-13)21(23,24)25)26-19(30)17(12-5-2-1-3-6-12)32-20-27-18(28-29-20)16-7-4-10-31-16/h1-11,17H,(H,26,30)(H,27,28,29)/t17-/m0/s1.
What are the key properties of (2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-phenyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
(2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-phenyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 494.95 g/mol, XLogP of 6.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-phenyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 40919726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).