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

C20H21FN4OS — CID 7681620

IUPAC2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(C)c(F)c1
InChIInChI=1S/C20H21FN4OS/c1-3-25-18(11-15-7-5-4-6-8-15)23-24-20(25)27-13-19(26)22-16-10-9-14(2)17(21)12-16/h4-10,12H,3,11,13H2,1-2H3,(H,22,26)
InChIKeyRZGQDPCSZLHOIC-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.07
Rot. Bonds7

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

2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide (PubChem CID 7681620) has the molecular formula C20H21FN4OS and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
PubChem CID7681620
Molecular FormulaC20H21FN4OS
Molecular Weight384.48 g/mol
Exact Mass384.14
IUPAC Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(C)c(F)c1
InChIInChI=1S/C20H21FN4OS/c1-3-25-18(11-15-7-5-4-6-8-15)23-24-20(25)27-13-19(26)22-16-10-9-14(2)17(21)12-16/h4-10,12H,3,11,13H2,1-2H3,(H,22,26)
InChIKeyRZGQDPCSZLHOIC-UHFFFAOYSA-N
XLogP4.07
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1144309
ethyl 5-[[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-chlorobenzoate
CID 126216056
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenoxyphenyl)acetamide
CID 112777015
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 31225499
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 2044735
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide
CID 16513843
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methyl-2-pyridinyl)acetamide
CID 126174272
2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 7388073
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 7681615
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-pyridin-2-ylacetamide
CID 126174334
2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1170227
2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 1315927

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide?
The IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide (CID 7681620) is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide is CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(C)c(F)c1.
What is the InChIKey of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide?
The InChIKey is RZGQDPCSZLHOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4OS/c1-3-25-18(11-15-7-5-4-6-8-15)23-24-20(25)27-13-19(26)22-16-10-9-14(2)17(21)12-16/h4-10,12H,3,11,13H2,1-2H3,(H,22,26).
What are the key properties of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide?
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide has a molecular weight of 384.48 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide is sourced from PubChem (CID 7681620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).