[(1S,2S)-1-(6-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-2-methylbutyl]azanium

C15H20N5S2+ — CID 2040192

IUPAC[(1S,2S)-1-(6-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-2-methylbutyl]azanium
SMILESCC[C@H](C)[C@H]([NH3+])c1nnc2sc(SCc3ccccc3)nn12
InChIInChI=1S/C15H19N5S2/c1-3-10(2)12(16)13-17-18-14-20(13)19-15(22-14)21-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9,16H2,1-2H3/p+1/t10-,12-/m0/s1
InChIKeyHTRAAKFPSWPYLV-JQWIXIFHSA-O
MW334.49 g/mol
LogP2.81
Rot. Bonds6

About [(1S,2S)-1-(6-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-2-methylbutyl]azanium

[(1S,2S)-1-(6-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-2-methylbutyl]azanium (PubChem CID 2040192) has the molecular formula C15H20N5S2+ and a molecular weight of 334.49 g/mol. Its IUPAC name is [(1S,2S)-1-(6-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-2-methylbutyl]azanium.

Molecular Properties

Compound Name[(1S,2S)-1-(6-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-2-methylbutyl]azanium
PubChem CID2040192
Molecular FormulaC15H20N5S2+
Molecular Weight334.49 g/mol
Exact Mass334.12
IUPAC Name[(1S,2S)-1-(6-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-2-methylbutyl]azanium
SMILESCC[C@H](C)[C@H]([NH3+])c1nnc2sc(SCc3ccccc3)nn12
InChIInChI=1S/C15H19N5S2/c1-3-10(2)12(16)13-17-18-14-20(13)19-15(22-14)21-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9,16H2,1-2H3/p+1/t10-,12-/m0/s1
InChIKeyHTRAAKFPSWPYLV-JQWIXIFHSA-O
XLogP2.81
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,2S)-1-(6-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-2-methylbutyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S)-1-[6-[(3,4-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutan-1-amine
CID 2036642
1-[6-[(2,6-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutan-1-amine
CID 4886995
1-[6-[(2,4-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutan-1-amine
CID 4889607
2-benzylsulfanyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 135594371
2-benzylsulfanyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 14254423
tert-butyl N-[1-[6-[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]carbamate
CID 4885911
tert-butyl N-[1-[6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-3-methylbutyl]carbamate
CID 4892051
tert-butyl N-[1-[6-[(2,6-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-phenylethyl]carbamate
CID 4887451
2-benzylsulfanyl-5-chloro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 67925918
tert-butyl N-[3-methyl-1-[6-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]butyl]carbamate
CID 4886970
3-benzyl-7-butylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 46262336
2-benzylsulfanyl-5-(2-trimethylsilylethynyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 67925923

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-(6-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-2-methylbutyl]azanium?
The IUPAC name of [(1S,2S)-1-(6-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-2-methylbutyl]azanium (CID 2040192) is [(1S,2S)-1-(6-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-2-methylbutyl]azanium.
What is the SMILES notation for [(1S,2S)-1-(6-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-2-methylbutyl]azanium?
The canonical SMILES for [(1S,2S)-1-(6-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-2-methylbutyl]azanium is CC[C@H](C)[C@H]([NH3+])c1nnc2sc(SCc3ccccc3)nn12.
What is the InChIKey of [(1S,2S)-1-(6-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-2-methylbutyl]azanium?
The InChIKey is HTRAAKFPSWPYLV-JQWIXIFHSA-O. The full InChI is InChI=1S/C15H19N5S2/c1-3-10(2)12(16)13-17-18-14-20(13)19-15(22-14)21-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9,16H2,1-2H3/p+1/t10-,12-/m0/s1.
What are the key properties of [(1S,2S)-1-(6-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-2-methylbutyl]azanium?
[(1S,2S)-1-(6-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-2-methylbutyl]azanium has a molecular weight of 334.49 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-(6-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-2-methylbutyl]azanium is sourced from PubChem (CID 2040192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).