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

C18H16FN3OS — CID 2089255

IUPAC2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
SMILESCc1nnc(SCC(=O)c2ccccc2F)n1Cc1ccccc1
InChIInChI=1S/C18H16FN3OS/c1-13-20-21-18(22(13)11-14-7-3-2-4-8-14)24-12-17(23)15-9-5-6-10-16(15)19/h2-10H,11-12H2,1H3
InChIKeyWHFXBWLFOLGBOY-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.75
Rot. Bonds6

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

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone (PubChem CID 2089255) has the molecular formula C18H16FN3OS and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
PubChem CID2089255
Molecular FormulaC18H16FN3OS
Molecular Weight341.41 g/mol
Exact Mass341.10
IUPAC Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
SMILESCc1nnc(SCC(=O)c2ccccc2F)n1Cc1ccccc1
InChIInChI=1S/C18H16FN3OS/c1-13-20-21-18(22(13)11-14-7-3-2-4-8-14)24-12-17(23)15-9-5-6-10-16(15)19/h2-10H,11-12H2,1H3
InChIKeyWHFXBWLFOLGBOY-UHFFFAOYSA-N
XLogP3.75
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanone
CID 7252705
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone
CID 7488446
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propylphenyl)ethanone
CID 112785567
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7988926
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 4822078
1-(2-fluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7862610
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluoro-5-methylphenyl)acetamide
CID 35625345
N-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methylsulfanylphenyl]acetamide
CID 55770035
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764212
[2-(2-methoxyphenyl)-2-oxoethyl] 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 8537558
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone
CID 2124626
1-(azepan-1-yl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78764585

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone?
The IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone (CID 2089255) is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone.
What is the SMILES notation for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone?
The canonical SMILES for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone is Cc1nnc(SCC(=O)c2ccccc2F)n1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone?
The InChIKey is WHFXBWLFOLGBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3OS/c1-13-20-21-18(22(13)11-14-7-3-2-4-8-14)24-12-17(23)15-9-5-6-10-16(15)19/h2-10H,11-12H2,1H3.
What are the key properties of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone?
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone has a molecular weight of 341.41 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone is sourced from PubChem (CID 2089255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).