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

C20H21FN4OS — CID 7421151

IUPACN-benzyl-N-ethyl-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(Cc1ccccc1)C(=O)CSc1nnc(-c2ccc(F)cc2)n1C
InChIInChI=1S/C20H21FN4OS/c1-3-25(13-15-7-5-4-6-8-15)18(26)14-27-20-23-22-19(24(20)2)16-9-11-17(21)12-10-16/h4-12H,3,13-14H2,1-2H3
InChIKeyOWZRKCNKAKPFQQ-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.76
Rot. Bonds7

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

N-benzyl-N-ethyl-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7421151) has the molecular formula C20H21FN4OS and a molecular weight of 384.48 g/mol. Its IUPAC name is N-benzyl-N-ethyl-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7421151
Molecular FormulaC20H21FN4OS
Molecular Weight384.48 g/mol
Exact Mass384.14
IUPAC NameN-benzyl-N-ethyl-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(Cc1ccccc1)C(=O)CSc1nnc(-c2ccc(F)cc2)n1C
InChIInChI=1S/C20H21FN4OS/c1-3-25(13-15-7-5-4-6-8-15)18(26)14-27-20-23-22-19(24(20)2)16-9-11-17(21)12-10-16/h4-12H,3,13-14H2,1-2H3
InChIKeyOWZRKCNKAKPFQQ-UHFFFAOYSA-N
XLogP3.76
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-ethylacetamide
CID 60732754
N-benzyl-N-ethyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18077999
N-benzyl-N-ethyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7555954
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-ethylacetamide
CID 7404332
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 2048570
N-benzyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2623211
N-methyl-N-[(4-methylphenyl)methyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895645
N-benzyl-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 2433536
N-benzyl-N-ethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51140599
1-(4-benzylpiperazin-1-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 33016901
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 27953629
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 2636416

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-N-ethyl-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7421151) is N-benzyl-N-ethyl-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-N-ethyl-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-N-ethyl-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(Cc1ccccc1)C(=O)CSc1nnc(-c2ccc(F)cc2)n1C.
What is the InChIKey of N-benzyl-N-ethyl-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is OWZRKCNKAKPFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4OS/c1-3-25(13-15-7-5-4-6-8-15)18(26)14-27-20-23-22-19(24(20)2)16-9-11-17(21)12-10-16/h4-12H,3,13-14H2,1-2H3.
What are the key properties of N-benzyl-N-ethyl-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzyl-N-ethyl-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 384.48 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7421151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).