2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromo-4,6-difluorophenyl)acetamide

C13H14BrF2N5OS — CID 2482306

IUPAC2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromo-4,6-difluorophenyl)acetamide
SMILESCC(C)c1nnc(SCC(=O)Nc2c(F)cc(F)cc2Br)n1N
InChIInChI=1S/C13H14BrF2N5OS/c1-6(2)12-19-20-13(21(12)17)23-5-10(22)18-11-8(14)3-7(15)4-9(11)16/h3-4,6H,5,17H2,1-2H3,(H,18,22)
InChIKeyBJIFOASENZHFHP-UHFFFAOYSA-N
MW406.26 g/mol
LogP2.89
Rot. Bonds5

About 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromo-4,6-difluorophenyl)acetamide

2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromo-4,6-difluorophenyl)acetamide (PubChem CID 2482306) has the molecular formula C13H14BrF2N5OS and a molecular weight of 406.26 g/mol. Its IUPAC name is 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromo-4,6-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromo-4,6-difluorophenyl)acetamide
PubChem CID2482306
Molecular FormulaC13H14BrF2N5OS
Molecular Weight406.26 g/mol
Exact Mass405.01
IUPAC Name2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromo-4,6-difluorophenyl)acetamide
SMILESCC(C)c1nnc(SCC(=O)Nc2c(F)cc(F)cc2Br)n1N
InChIInChI=1S/C13H14BrF2N5OS/c1-6(2)12-19-20-13(21(12)17)23-5-10(22)18-11-8(14)3-7(15)4-9(11)16/h3-4,6H,5,17H2,1-2H3,(H,18,22)
InChIKeyBJIFOASENZHFHP-UHFFFAOYSA-N
XLogP2.89
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-amino-5-cyclohexyl(1,2,4-triazol-3-ylthio))-N-(2,4-difluorophenyl)acetami de
CID 663154
2-[(4-amino-5-cyclohexyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromo-4,6-difluorophenyl)acetamide
CID 1994388
2-[5-({2-[(2-bromophenyl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 6495469
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide
CID 2410062
2-((4-Amino-5-tert-butyl-4H-1,2,4-triazol-3-YL)thio)-N-(4-bromophenyl)acetamide
CID 3708790
2-(4-amino-5-cyclohexyl(1,2,4-triazol-3-ylthio))-N-(3,4-difluorophenyl)acetami de
CID 662163
2-((3-Benzyl-1H-1,2,4-triazol-5-yl)thio)-N-(2-bromophenyl)acetamide
CID 1132739
N-(2-bromo-4-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)thio]acetamide
CID 4415053
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 2407876
(Z)-N-(4-bromophenyl)-3-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)prop-2-enamide
CID 44226377
N-(4-fluorophenyl)-2-{[4-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 857400
2-[[4-amino-5-(heptadec-8-en-1-yl)-4h-1,2,4-triazol-3-yl]thio]-N-(4-fluorophenyl)acetamide
CID 129839112

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromo-4,6-difluorophenyl)acetamide?
The IUPAC name of 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromo-4,6-difluorophenyl)acetamide (CID 2482306) is 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromo-4,6-difluorophenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromo-4,6-difluorophenyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromo-4,6-difluorophenyl)acetamide is CC(C)c1nnc(SCC(=O)Nc2c(F)cc(F)cc2Br)n1N.
What is the InChIKey of 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromo-4,6-difluorophenyl)acetamide?
The InChIKey is BJIFOASENZHFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2N5OS/c1-6(2)12-19-20-13(21(12)17)23-5-10(22)18-11-8(14)3-7(15)4-9(11)16/h3-4,6H,5,17H2,1-2H3,(H,18,22).
What are the key properties of 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromo-4,6-difluorophenyl)acetamide?
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromo-4,6-difluorophenyl)acetamide has a molecular weight of 406.26 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromo-4,6-difluorophenyl)acetamide is sourced from PubChem (CID 2482306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).