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

C22H15ClF2N4OS — CID 29453101

IUPACN-(3-chloro-2-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)Nc1cccc(Cl)c1F
InChIInChI=1S/C22H15ClF2N4OS/c23-17-7-4-8-18(20(17)25)26-19(30)13-31-22-28-27-21(14-9-11-15(24)12-10-14)29(22)16-5-2-1-3-6-16/h1-12H,13H2,(H,26,30)
InChIKeyDHTDLYIHULPMLJ-UHFFFAOYSA-N
MW456.91 g/mol
LogP5.60
Rot. Bonds6

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

N-(3-chloro-2-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 29453101) has the molecular formula C22H15ClF2N4OS and a molecular weight of 456.91 g/mol. Its IUPAC name is N-(3-chloro-2-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-2-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID29453101
Molecular FormulaC22H15ClF2N4OS
Molecular Weight456.91 g/mol
Exact Mass456.06
IUPAC NameN-(3-chloro-2-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)Nc1cccc(Cl)c1F
InChIInChI=1S/C22H15ClF2N4OS/c23-17-7-4-8-18(20(17)25)26-19(30)13-31-22-28-27-21(14-9-11-15(24)12-10-14)29(22)16-5-2-1-3-6-16/h1-12H,13H2,(H,26,30)
InChIKeyDHTDLYIHULPMLJ-UHFFFAOYSA-N
XLogP5.60
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.91
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26895022
2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 126114683
N-(2-ethylphenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1317238
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 35960322
N-(3-chloro-2-methylphenyl)-2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126106125
N-(2-acetylphenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4852750
4-fluoro-3-[[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 112833607
N-(2,5-difluorophenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35589853
N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500533
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2193891
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 1023204
N-(3-chloro-4-cyanophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26688998

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-2-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 29453101) is N-(3-chloro-2-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-2-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-2-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)Nc1cccc(Cl)c1F.
What is the InChIKey of N-(3-chloro-2-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DHTDLYIHULPMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF2N4OS/c23-17-7-4-8-18(20(17)25)26-19(30)13-31-22-28-27-21(14-9-11-15(24)12-10-14)29(22)16-5-2-1-3-6-16/h1-12H,13H2,(H,26,30).
What are the key properties of N-(3-chloro-2-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-chloro-2-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 456.91 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 29453101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).