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

C13H14BrFN4OS — CID 2524367

IUPACN-(4-bromo-2-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)n1cnnc1SCC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H14BrFN4OS/c1-8(2)19-7-16-18-13(19)21-6-12(20)17-11-4-3-9(14)5-10(11)15/h3-5,7-8H,6H2,1-2H3,(H,17,20)
InChIKeyIVHINBPWBWGHPB-UHFFFAOYSA-N
MW373.25 g/mol
LogP3.49
Rot. Bonds5

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

N-(4-bromo-2-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2524367) has the molecular formula C13H14BrFN4OS and a molecular weight of 373.25 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2524367
Molecular FormulaC13H14BrFN4OS
Molecular Weight373.25 g/mol
Exact Mass372.01
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)n1cnnc1SCC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H14BrFN4OS/c1-8(2)19-7-16-18-13(19)21-6-12(20)17-11-4-3-9(14)5-10(11)15/h3-5,7-8H,6H2,1-2H3,(H,17,20)
InChIKeyIVHINBPWBWGHPB-UHFFFAOYSA-N
XLogP3.49
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 53.49
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-Fluoro-phenyl)-2-(1-isopropyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 1452354
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
N-(4-piperidin-1-ylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7603409
N-cyclohexyl-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16338648
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-cyclohexyl-2-[(4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2407114

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2524367) is N-(4-bromo-2-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)n1cnnc1SCC(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is IVHINBPWBWGHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN4OS/c1-8(2)19-7-16-18-13(19)21-6-12(20)17-11-4-3-9(14)5-10(11)15/h3-5,7-8H,6H2,1-2H3,(H,17,20).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-bromo-2-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 373.25 g/mol, XLogP of 3.49, 5 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-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2524367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).