N-benzyl-2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H24FN5OS — CID 3168576

IUPACN-benzyl-2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(CNc2ccc(F)cc2)n1Cc1ccccc1)NCc1ccccc1
InChIInChI=1S/C25H24FN5OS/c26-21-11-13-22(14-12-21)27-16-23-29-30-25(31(23)17-20-9-5-2-6-10-20)33-18-24(32)28-15-19-7-3-1-4-8-19/h1-14,27H,15-18H2,(H,28,32)
InChIKeyVXKFNBKMRBCZJY-UHFFFAOYSA-N
MW461.57 g/mol
LogP4.49
Rot. Bonds10

About N-benzyl-2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-benzyl-2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3168576) has the molecular formula C25H24FN5OS and a molecular weight of 461.57 g/mol. Its IUPAC name is N-benzyl-2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3168576
Molecular FormulaC25H24FN5OS
Molecular Weight461.57 g/mol
Exact Mass461.17
IUPAC NameN-benzyl-2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(CNc2ccc(F)cc2)n1Cc1ccccc1)NCc1ccccc1
InChIInChI=1S/C25H24FN5OS/c26-21-11-13-22(14-12-21)27-16-23-29-30-25(31(23)17-20-9-5-2-6-10-20)33-18-24(32)28-15-19-7-3-1-4-8-19/h1-14,27H,15-18H2,(H,28,32)
InChIKeyVXKFNBKMRBCZJY-UHFFFAOYSA-N
XLogP4.49
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-benzyl-2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

benzyl 2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1145734
N-benzyl-2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3168412
2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1170227
2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1132393
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 35985704
2-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 3168117
N-benzyl-2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633687
N-benzyl-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2575279
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methylphenyl)methyl]acetamide
CID 42465425
2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 95920277
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 16515405
N-benzyl-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7988742

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3168576) is N-benzyl-2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(CNc2ccc(F)cc2)n1Cc1ccccc1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VXKFNBKMRBCZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5OS/c26-21-11-13-22(14-12-21)27-16-23-29-30-25(31(23)17-20-9-5-2-6-10-20)33-18-24(32)28-15-19-7-3-1-4-8-19/h1-14,27H,15-18H2,(H,28,32).
What are the key properties of N-benzyl-2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzyl-2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 461.57 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3168576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).