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

C25H22F2N4OS — CID 42465425

IUPAC2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2nnc(-c3ccc(F)cc3)n2Cc2ccccc2)cc1F
InChIInChI=1S/C25H22F2N4OS/c1-17-7-8-19(13-22(17)27)14-28-23(32)16-33-25-30-29-24(20-9-11-21(26)12-10-20)31(25)15-18-5-3-2-4-6-18/h2-13H,14-16H2,1H3,(H,28,32)
InChIKeyHYVOJQOQRLEWMB-UHFFFAOYSA-N
MW464.54 g/mol
LogP4.99
Rot. Bonds8

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

2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methylphenyl)methyl]acetamide (PubChem CID 42465425) has the molecular formula C25H22F2N4OS and a molecular weight of 464.54 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methylphenyl)methyl]acetamide
PubChem CID42465425
Molecular FormulaC25H22F2N4OS
Molecular Weight464.54 g/mol
Exact Mass464.15
IUPAC Name2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2nnc(-c3ccc(F)cc3)n2Cc2ccccc2)cc1F
InChIInChI=1S/C25H22F2N4OS/c1-17-7-8-19(13-22(17)27)14-28-23(32)16-33-25-30-29-24(20-9-11-21(26)12-10-20)31(25)15-18-5-3-2-4-6-18/h2-13H,14-16H2,1H3,(H,28,32)
InChIKeyHYVOJQOQRLEWMB-UHFFFAOYSA-N
XLogP4.99
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 35985704
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-(2,4-dimethylphenyl)acetamide
CID 35985731
2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 35774174
N-benzyl-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7988742
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
CID 112785464
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 29198713
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide
CID 27328758
2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 4853834
2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2465344
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 4677128
N-benzyl-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1307316

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methylphenyl)methyl]acetamide (CID 42465425) is 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)CSc2nnc(-c3ccc(F)cc3)n2Cc2ccccc2)cc1F.
What is the InChIKey of 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methylphenyl)methyl]acetamide?
The InChIKey is HYVOJQOQRLEWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4OS/c1-17-7-8-19(13-22(17)27)14-28-23(32)16-33-25-30-29-24(20-9-11-21(26)12-10-20)31(25)15-18-5-3-2-4-6-18/h2-13H,14-16H2,1H3,(H,28,32).
What are the key properties of 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methylphenyl)methyl]acetamide?
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methylphenyl)methyl]acetamide has a molecular weight of 464.54 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 42465425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).