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

C24H19F3N4OS — CID 112784157

IUPACN-[1-(2,4-difluorophenyl)ethyl]-2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(NC(=O)CSc1nnc(-c2ccccc2F)n1-c1ccccc1)c1ccc(F)cc1F
InChIInChI=1S/C24H19F3N4OS/c1-15(18-12-11-16(25)13-21(18)27)28-22(32)14-33-24-30-29-23(19-9-5-6-10-20(19)26)31(24)17-7-3-2-4-8-17/h2-13,15H,14H2,1H3,(H,28,32)
InChIKeyFGTIHIZRJBEQNY-UHFFFAOYSA-N
MW468.50 g/mol
LogP5.32
Rot. Bonds7

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

N-[1-(2,4-difluorophenyl)ethyl]-2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 112784157) has the molecular formula C24H19F3N4OS and a molecular weight of 468.50 g/mol. Its IUPAC name is N-[1-(2,4-difluorophenyl)ethyl]-2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(2,4-difluorophenyl)ethyl]-2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID112784157
Molecular FormulaC24H19F3N4OS
Molecular Weight468.50 g/mol
Exact Mass468.12
IUPAC NameN-[1-(2,4-difluorophenyl)ethyl]-2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(NC(=O)CSc1nnc(-c2ccccc2F)n1-c1ccccc1)c1ccc(F)cc1F
InChIInChI=1S/C24H19F3N4OS/c1-15(18-12-11-16(25)13-21(18)27)28-22(32)14-33-24-30-29-23(19-9-5-6-10-20(19)26)31(24)17-7-3-2-4-8-17/h2-13,15H,14H2,1H3,(H,28,32)
InChIKeyFGTIHIZRJBEQNY-UHFFFAOYSA-N
XLogP5.32
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.50
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-propylpropanamide
CID 25329493
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8787049
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7168713
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N',N'-dimethylacetohydrazide
CID 9179789
2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 24565495
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide
CID 41137830
N-(5-fluoro-2-methylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26410656
propan-2-yl 2-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate
CID 56551072
N-[1-(2,4-difluorophenyl)ethyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55319375
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2639729
2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 16514103
N-(dicyclopropylmethyl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31029311

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-difluorophenyl)ethyl]-2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[1-(2,4-difluorophenyl)ethyl]-2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 112784157) is N-[1-(2,4-difluorophenyl)ethyl]-2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[1-(2,4-difluorophenyl)ethyl]-2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[1-(2,4-difluorophenyl)ethyl]-2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(NC(=O)CSc1nnc(-c2ccccc2F)n1-c1ccccc1)c1ccc(F)cc1F.
What is the InChIKey of N-[1-(2,4-difluorophenyl)ethyl]-2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FGTIHIZRJBEQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4OS/c1-15(18-12-11-16(25)13-21(18)27)28-22(32)14-33-24-30-29-23(19-9-5-6-10-20(19)26)31(24)17-7-3-2-4-8-17/h2-13,15H,14H2,1H3,(H,28,32).
What are the key properties of N-[1-(2,4-difluorophenyl)ethyl]-2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[1-(2,4-difluorophenyl)ethyl]-2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 468.50 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-difluorophenyl)ethyl]-2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 112784157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).