N-[1-(3,4-difluorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

C25H21F3N4OS — CID 46513010

IUPACN-[1-(3,4-difluorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCC(c1ccc(F)c(F)c1)N(C)C(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C25H21F3N4OS/c1-16(18-10-13-21(27)22(28)14-18)31(2)23(33)15-34-25-30-29-24(17-8-11-19(26)12-9-17)32(25)20-6-4-3-5-7-20/h3-14,16H,15H2,1-2H3
InChIKeyIPXTXOPLMWEQIU-UHFFFAOYSA-N
MW482.53 g/mol
LogP5.66
Rot. Bonds7

About N-[1-(3,4-difluorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

N-[1-(3,4-difluorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 46513010) has the molecular formula C25H21F3N4OS and a molecular weight of 482.53 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID46513010
Molecular FormulaC25H21F3N4OS
Molecular Weight482.53 g/mol
Exact Mass482.14
IUPAC NameN-[1-(3,4-difluorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCC(c1ccc(F)c(F)c1)N(C)C(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C25H21F3N4OS/c1-16(18-10-13-21(27)22(28)14-18)31(2)23(33)15-34-25-30-29-24(17-8-11-19(26)12-9-17)32(25)20-6-4-3-5-7-20/h3-14,16H,15H2,1-2H3
InChIKeyIPXTXOPLMWEQIU-UHFFFAOYSA-N
XLogP5.66
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.53
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-cyanopropan-2-yl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 56523570
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 55675292
2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-propan-2-ylacetamide
CID 78843863
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46669932
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 35960322
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2639729
N-[2-(dimethylamino)-2-phenylethyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112784131
N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78839592
2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 24565495
4-[[[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]methyl]-N-methylbenzamide
CID 46436447
N-[1-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 46669540
1-(4-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1345738

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 46513010) is N-[1-(3,4-difluorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-[1-(3,4-difluorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is CC(c1ccc(F)c(F)c1)N(C)C(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is IPXTXOPLMWEQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4OS/c1-16(18-10-13-21(27)22(28)14-18)31(2)23(33)15-34-25-30-29-24(17-8-11-19(26)12-9-17)32(25)20-6-4-3-5-7-20/h3-14,16H,15H2,1-2H3.
What are the key properties of N-[1-(3,4-difluorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
N-[1-(3,4-difluorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 482.53 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 46513010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).