4-(4-fluorophenyl)-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-oxobutanamide

C24H26F2N4O2S — CID 26352186

IUPAC4-(4-fluorophenyl)-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-oxobutanamide
SMILESCC(C)Cn1c(CNC(=O)CCC(=O)c2ccc(F)cc2)nnc1SCc1ccccc1F
InChIInChI=1S/C24H26F2N4O2S/c1-16(2)14-30-22(28-29-24(30)33-15-18-5-3-4-6-20(18)26)13-27-23(32)12-11-21(31)17-7-9-19(25)10-8-17/h3-10,16H,11-15H2,1-2H3,(H,27,32)
InChIKeyVPWOEHZARCLYQT-UHFFFAOYSA-N
MW472.56 g/mol
LogP4.78
Rot. Bonds11

About 4-(4-fluorophenyl)-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-oxobutanamide

4-(4-fluorophenyl)-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-oxobutanamide (PubChem CID 26352186) has the molecular formula C24H26F2N4O2S and a molecular weight of 472.56 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-oxobutanamide
PubChem CID26352186
Molecular FormulaC24H26F2N4O2S
Molecular Weight472.56 g/mol
Exact Mass472.17
IUPAC Name4-(4-fluorophenyl)-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-oxobutanamide
SMILESCC(C)Cn1c(CNC(=O)CCC(=O)c2ccc(F)cc2)nnc1SCc1ccccc1F
InChIInChI=1S/C24H26F2N4O2S/c1-16(2)14-30-22(28-29-24(30)33-15-18-5-3-4-6-20(18)26)13-27-23(32)12-11-21(31)17-7-9-19(25)10-8-17/h3-10,16H,11-15H2,1-2H3,(H,27,32)
InChIKeyVPWOEHZARCLYQT-UHFFFAOYSA-N
XLogP4.78
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 42372658
(2R)-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42430052
3-benzyl-5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 126101372
4-fluoro-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 26400126
3-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 8963720
N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-pyrazol-1-ylbenzamide
CID 26400669
4-(3-fluorophenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 25327658
3-fluoro-N-[[4-(2-methylpropyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 26363042
5-[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide
CID 59856178
3-(4-methylphenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]propanamide
CID 26362324
N-[1-(4-fluorophenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]acetamide
CID 132650849
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 3306327

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-oxobutanamide?
The IUPAC name of 4-(4-fluorophenyl)-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-oxobutanamide (CID 26352186) is 4-(4-fluorophenyl)-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-oxobutanamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-oxobutanamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-oxobutanamide is CC(C)Cn1c(CNC(=O)CCC(=O)c2ccc(F)cc2)nnc1SCc1ccccc1F.
What is the InChIKey of 4-(4-fluorophenyl)-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-oxobutanamide?
The InChIKey is VPWOEHZARCLYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O2S/c1-16(2)14-30-22(28-29-24(30)33-15-18-5-3-4-6-20(18)26)13-27-23(32)12-11-21(31)17-7-9-19(25)10-8-17/h3-10,16H,11-15H2,1-2H3,(H,27,32).
What are the key properties of 4-(4-fluorophenyl)-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-oxobutanamide?
4-(4-fluorophenyl)-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-oxobutanamide has a molecular weight of 472.56 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-oxobutanamide is sourced from PubChem (CID 26352186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).