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

C23H16ClF3N4OS — CID 3581742

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C23H16ClF3N4OS/c24-18-12-11-16(23(25,26)27)13-19(18)28-20(32)14-33-22-30-29-21(15-7-3-1-4-8-15)31(22)17-9-5-2-6-10-17/h1-13H,14H2,(H,28,32)
InChIKeyKXYQXQSDEARWLI-UHFFFAOYSA-N
MW488.92 g/mol
LogP6.34
Rot. Bonds6

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 3581742) has the molecular formula C23H16ClF3N4OS and a molecular weight of 488.92 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID3581742
Molecular FormulaC23H16ClF3N4OS
Molecular Weight488.92 g/mol
Exact Mass488.07
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C23H16ClF3N4OS/c24-18-12-11-16(23(25,26)27)13-19(18)28-20(32)14-33-22-30-29-21(15-7-3-1-4-8-15)31(22)17-9-5-2-6-10-17/h1-13H,14H2,(H,28,32)
InChIKeyKXYQXQSDEARWLI-UHFFFAOYSA-N
XLogP6.34
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.92
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 4562203
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3140065
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1005516
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27626572
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2161349
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112779858
4-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide
CID 18830335
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3973893
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1289737
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2193891
2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 3889576
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1-phenylimidazol-2-yl)sulfanylacetamide
CID 5183580

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 3581742) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is KXYQXQSDEARWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N4OS/c24-18-12-11-16(23(25,26)27)13-19(18)28-20(32)14-33-22-30-29-21(15-7-3-1-4-8-15)31(22)17-9-5-2-6-10-17/h1-13H,14H2,(H,28,32).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 488.92 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 3581742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).