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

C25H23FN4OS — CID 41237090

IUPACN-(3,3-diphenylpropyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(-c2ccccc2F)n1)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23FN4OS/c26-22-14-8-7-13-21(22)24-28-25(30-29-24)32-17-23(31)27-16-15-20(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-14,20H,15-17H2,(H,27,31)(H,28,29,30)
InChIKeyYXAHOZLBBQJFNN-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.04
Rot. Bonds9

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

N-(3,3-diphenylpropyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 41237090) has the molecular formula C25H23FN4OS and a molecular weight of 446.55 g/mol. Its IUPAC name is N-(3,3-diphenylpropyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,3-diphenylpropyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID41237090
Molecular FormulaC25H23FN4OS
Molecular Weight446.55 g/mol
Exact Mass446.16
IUPAC NameN-(3,3-diphenylpropyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(-c2ccccc2F)n1)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23FN4OS/c26-22-14-8-7-13-21(22)24-28-25(30-29-24)32-17-23(31)27-16-15-20(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-14,20H,15-17H2,(H,27,31)(H,28,29,30)
InChIKeyYXAHOZLBBQJFNN-UHFFFAOYSA-N
XLogP5.04
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-phenylpropyl]acetamide
CID 7398382
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide
CID 78815147
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 8566256
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,3-diphenylpropyl)acetamide
CID 112786208
N-[(4-chlorophenyl)methyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7398774
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7398372
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 7398606
N-cyclopentyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7398848
methyl 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7770670
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 7398798
4-fluoro-N'-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 41237182
methyl 4-[[[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]methyl]benzoate
CID 7398856

Frequently Asked Questions

What is the IUPAC name of N-(3,3-diphenylpropyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,3-diphenylpropyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 41237090) is N-(3,3-diphenylpropyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,3-diphenylpropyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,3-diphenylpropyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1n[nH]c(-c2ccccc2F)n1)NCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-(3,3-diphenylpropyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YXAHOZLBBQJFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4OS/c26-22-14-8-7-13-21(22)24-28-25(30-29-24)32-17-23(31)27-16-15-20(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-14,20H,15-17H2,(H,27,31)(H,28,29,30).
What are the key properties of N-(3,3-diphenylpropyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3,3-diphenylpropyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 446.55 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-diphenylpropyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 41237090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).