2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide

C27H25FN4O2S — CID 41320122

IUPAC2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
SMILESCC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nnc(-c2ccccc2F)n1Cc1ccccc1
InChIInChI=1S/C27H25FN4O2S/c1-19(33)24(16-20-10-4-2-5-11-20)29-25(34)18-35-27-31-30-26(22-14-8-9-15-23(22)28)32(27)17-21-12-6-3-7-13-21/h2-15,24H,16-18H2,1H3,(H,29,34)/t24-/m0/s1
InChIKeyLWFYZBOVMTYXBA-DEOSSOPVSA-N
MW488.59 g/mol
LogP4.54
Rot. Bonds10

About 2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide

2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide (PubChem CID 41320122) has the molecular formula C27H25FN4O2S and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
PubChem CID41320122
Molecular FormulaC27H25FN4O2S
Molecular Weight488.59 g/mol
Exact Mass488.17
IUPAC Name2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
SMILESCC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nnc(-c2ccccc2F)n1Cc1ccccc1
InChIInChI=1S/C27H25FN4O2S/c1-19(33)24(16-20-10-4-2-5-11-20)29-25(34)18-35-27-31-30-26(22-14-8-9-15-23(22)28)32(27)17-21-12-6-3-7-13-21/h2-15,24H,16-18H2,1H3,(H,29,34)/t24-/m0/s1
InChIKeyLWFYZBOVMTYXBA-DEOSSOPVSA-N
XLogP4.54
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide with MolForge

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Related Compounds

2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 2680251
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 2680239
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2680194
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 41112242
ethyl N-[2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 7284026
2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7895294
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide
CID 2454668
2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 40586087
N-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7681919
2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 41000856
N-benzyl-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2578085
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9408369

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide (CID 41320122) is 2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide is CC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nnc(-c2ccccc2F)n1Cc1ccccc1.
What is the InChIKey of 2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide?
The InChIKey is LWFYZBOVMTYXBA-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H25FN4O2S/c1-19(33)24(16-20-10-4-2-5-11-20)29-25(34)18-35-27-31-30-26(22-14-8-9-15-23(22)28)32(27)17-21-12-6-3-7-13-21/h2-15,24H,16-18H2,1H3,(H,29,34)/t24-/m0/s1.
What are the key properties of 2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide?
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide has a molecular weight of 488.59 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 41320122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).