(2S)-2-(4-bromo-2-fluorophenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H16BrFN4OS — CID 99810836

IUPAC(2S)-2-(4-bromo-2-fluorophenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2cnnc2S[C@H](C(N)=O)c2ccc(Br)cc2F)c(C)c1
InChIInChI=1S/C18H16BrFN4OS/c1-10-3-6-15(11(2)7-10)24-9-22-23-18(24)26-16(17(21)25)13-5-4-12(19)8-14(13)20/h3-9,16H,1-2H3,(H2,21,25)/t16-/m0/s1
InChIKeyVSGGYWZLYFMGLW-INIZCTEOSA-N
MW435.32 g/mol
LogP4.10
Rot. Bonds5

About (2S)-2-(4-bromo-2-fluorophenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

(2S)-2-(4-bromo-2-fluorophenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 99810836) has the molecular formula C18H16BrFN4OS and a molecular weight of 435.32 g/mol. Its IUPAC name is (2S)-2-(4-bromo-2-fluorophenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name(2S)-2-(4-bromo-2-fluorophenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID99810836
Molecular FormulaC18H16BrFN4OS
Molecular Weight435.32 g/mol
Exact Mass434.02
IUPAC Name(2S)-2-(4-bromo-2-fluorophenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2cnnc2S[C@H](C(N)=O)c2ccc(Br)cc2F)c(C)c1
InChIInChI=1S/C18H16BrFN4OS/c1-10-3-6-15(11(2)7-10)24-9-22-23-18(24)26-16(17(21)25)13-5-4-12(19)8-14(13)20/h3-9,16H,1-2H3,(H2,21,25)/t16-/m0/s1
InChIKeyVSGGYWZLYFMGLW-INIZCTEOSA-N
XLogP4.10
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(4-bromo-2-fluorophenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

4-(2,4-dimethylphenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 31971974
4-(2,4-dimethylphenyl)-3-propan-2-ylsulfanyl-1,2,4-triazole
CID 47096118
N-(3-bromophenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55424142
4-(2,4-dimethylphenyl)-3-ethylsulfanyl-1,2,4-triazole
CID 78765150
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanol
CID 110885129
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 40583843
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 40583459
(2S)-2-(4-bromo-2-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 95776290
5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33294405
(2S)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40791305
(2S)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide
CID 29462840
(2R)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide
CID 29462838

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromo-2-fluorophenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of (2S)-2-(4-bromo-2-fluorophenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 99810836) is (2S)-2-(4-bromo-2-fluorophenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for (2S)-2-(4-bromo-2-fluorophenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for (2S)-2-(4-bromo-2-fluorophenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2cnnc2S[C@H](C(N)=O)c2ccc(Br)cc2F)c(C)c1.
What is the InChIKey of (2S)-2-(4-bromo-2-fluorophenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VSGGYWZLYFMGLW-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16BrFN4OS/c1-10-3-6-15(11(2)7-10)24-9-22-23-18(24)26-16(17(21)25)13-5-4-12(19)8-14(13)20/h3-9,16H,1-2H3,(H2,21,25)/t16-/m0/s1.
What are the key properties of (2S)-2-(4-bromo-2-fluorophenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
(2S)-2-(4-bromo-2-fluorophenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 435.32 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromo-2-fluorophenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 99810836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).