2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide

C14H18BrN5OS — CID 3708790

IUPAC2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide
SMILESCC(C)(C)c1nnc(SCC(=O)Nc2ccc(Br)cc2)n1N
InChIInChI=1S/C14H18BrN5OS/c1-14(2,3)12-18-19-13(20(12)16)22-8-11(21)17-10-6-4-9(15)5-7-10/h4-7H,8,16H2,1-3H3,(H,17,21)
InChIKeyBDOABZHJXPPRHU-UHFFFAOYSA-N
MW384.30 g/mol
LogP2.78
Rot. Bonds4

About 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide

2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide (PubChem CID 3708790) has the molecular formula C14H18BrN5OS and a molecular weight of 384.30 g/mol. Its IUPAC name is 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide
PubChem CID3708790
Molecular FormulaC14H18BrN5OS
Molecular Weight384.30 g/mol
Exact Mass383.04
IUPAC Name2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide
SMILESCC(C)(C)c1nnc(SCC(=O)Nc2ccc(Br)cc2)n1N
InChIInChI=1S/C14H18BrN5OS/c1-14(2,3)12-18-19-13(20(12)16)22-8-11(21)17-10-6-4-9(15)5-7-10/h4-7H,8,16H2,1-3H3,(H,17,21)
InChIKeyBDOABZHJXPPRHU-UHFFFAOYSA-N
XLogP2.78
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.30
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-Dimethylamino-phenyl)-2-(5-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1083046
2-[(4-amino-5-cyclohexyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromo-4,6-difluorophenyl)acetamide
CID 1994388
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide
CID 2410062
N-(3-bromophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8970268
2-((3-Benzyl-1H-1,2,4-triazol-5-yl)thio)-N-(2-bromophenyl)acetamide
CID 1132739
2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-N-(4-bromo-2-fluorophenyl)acetamide
CID 1265137
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-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 7876459
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 16372835
N-(4-Acetamidophenyl)-2-[(5-ethyl-4H-1,2,4-triazol-3-YL)sulfanyl]acetamide
CID 751941
N-(4-bromophenyl)-2-{[5-methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1005558
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 2407876

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide?
The IUPAC name of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide (CID 3708790) is 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide is CC(C)(C)c1nnc(SCC(=O)Nc2ccc(Br)cc2)n1N.
What is the InChIKey of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide?
The InChIKey is BDOABZHJXPPRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN5OS/c1-14(2,3)12-18-19-13(20(12)16)22-8-11(21)17-10-6-4-9(15)5-7-10/h4-7H,8,16H2,1-3H3,(H,17,21).
What are the key properties of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide?
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide has a molecular weight of 384.30 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide is sourced from PubChem (CID 3708790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).