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

C11H10BrFN4OS — CID 2380749

IUPACN-(4-bromo-2-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1cnnc1SCC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C11H10BrFN4OS/c1-17-6-14-16-11(17)19-5-10(18)15-9-3-2-7(12)4-8(9)13/h2-4,6H,5H2,1H3,(H,15,18)
InChIKeyGOTJTLKUOFIOJF-UHFFFAOYSA-N
MW345.20 g/mol
LogP2.45
Rot. Bonds4

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

N-(4-bromo-2-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2380749) has the molecular formula C11H10BrFN4OS and a molecular weight of 345.20 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2380749
Molecular FormulaC11H10BrFN4OS
Molecular Weight345.20 g/mol
Exact Mass343.97
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1cnnc1SCC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C11H10BrFN4OS/c1-17-6-14-16-11(17)19-5-10(18)15-9-3-2-7(12)4-8(9)13/h2-4,6H,5H2,1H3,(H,15,18)
InChIKeyGOTJTLKUOFIOJF-UHFFFAOYSA-N
XLogP2.45
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-Fluorophenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 593552
N-(2-fluorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2661072
N-(2,4-difluorophenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 703294
N-(4-bromophenyl)-2-(6-oxo-5,6-dihydro[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)acetamide
CID 2941638
N-(2-fluorophenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 701400
3-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 738845
N-(4-bromo-2-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2343370
2-((5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl)thio)-N-(4-bromo-2-fluorophenyl)acetamide
CID 18575180
N-(4-acetamidophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 861930
N-(2,6-difluorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573208
N-(2,4-difluorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2660027
N-(2,4-dibromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 5074820

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2380749) is N-(4-bromo-2-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cn1cnnc1SCC(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is GOTJTLKUOFIOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN4OS/c1-17-6-14-16-11(17)19-5-10(18)15-9-3-2-7(12)4-8(9)13/h2-4,6H,5H2,1H3,(H,15,18).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-bromo-2-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 345.20 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2380749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).