2-[[4-amino-5-(2-bromoprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide

C11H18BrN5OS2 — CID 47357051

IUPAC2-[[4-amino-5-(2-bromoprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
SMILESC=C(Br)CSc1nnc(SCC(=O)N(CC)CC)n1N
InChIInChI=1S/C11H18BrN5OS2/c1-4-16(5-2)9(18)7-20-11-15-14-10(17(11)13)19-6-8(3)12/h3-7,13H2,1-2H3
InChIKeyGLJCJLYZWIGCPY-UHFFFAOYSA-N
MW380.34 g/mol
LogP1.95
Rot. Bonds8

About 2-[[4-amino-5-(2-bromoprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide

2-[[4-amino-5-(2-bromoprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide (PubChem CID 47357051) has the molecular formula C11H18BrN5OS2 and a molecular weight of 380.34 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-bromoprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(2-bromoprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
PubChem CID47357051
Molecular FormulaC11H18BrN5OS2
Molecular Weight380.34 g/mol
Exact Mass379.01
IUPAC Name2-[[4-amino-5-(2-bromoprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
SMILESC=C(Br)CSc1nnc(SCC(=O)N(CC)CC)n1N
InChIInChI=1S/C11H18BrN5OS2/c1-4-16(5-2)9(18)7-20-11-15-14-10(17(11)13)19-6-8(3)12/h3-7,13H2,1-2H3
InChIKeyGLJCJLYZWIGCPY-UHFFFAOYSA-N
XLogP1.95
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-amino-5-(2-bromoprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide with MolForge

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Related Compounds

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 78761342
2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide
CID 937719
2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 7880509
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 662490
2-[[4-amino-5-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 31237411
2-[[4-amino-5-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 55856590
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 7183710
2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide
CID 18292978
2-[[4-amino-5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 7850987
2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 55357693
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 7184052
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 4797364

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-bromoprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The IUPAC name of 2-[[4-amino-5-(2-bromoprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide (CID 47357051) is 2-[[4-amino-5-(2-bromoprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[4-amino-5-(2-bromoprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The canonical SMILES for 2-[[4-amino-5-(2-bromoprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide is C=C(Br)CSc1nnc(SCC(=O)N(CC)CC)n1N.
What is the InChIKey of 2-[[4-amino-5-(2-bromoprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The InChIKey is GLJCJLYZWIGCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN5OS2/c1-4-16(5-2)9(18)7-20-11-15-14-10(17(11)13)19-6-8(3)12/h3-7,13H2,1-2H3.
What are the key properties of 2-[[4-amino-5-(2-bromoprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
2-[[4-amino-5-(2-bromoprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide has a molecular weight of 380.34 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2-bromoprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide is sourced from PubChem (CID 47357051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).