N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide

C12H13N5O2S2 — CID 110400963

IUPACN-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide
SMILESCc1nnc2sc(CCNS(=O)(=O)c3ccccc3)nn12
InChIInChI=1S/C12H13N5O2S2/c1-9-14-15-12-17(9)16-11(20-12)7-8-13-21(18,19)10-5-3-2-4-6-10/h2-6,13H,7-8H2,1H3
InChIKeyWMVFLASWLNFLOZ-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.02
Rot. Bonds5

About N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide

N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide (PubChem CID 110400963) has the molecular formula C12H13N5O2S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide
PubChem CID110400963
Molecular FormulaC12H13N5O2S2
Molecular Weight323.40 g/mol
Exact Mass323.05
IUPAC NameN-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide
SMILESCc1nnc2sc(CCNS(=O)(=O)c3ccccc3)nn12
InChIInChI=1S/C12H13N5O2S2/c1-9-14-15-12-17(9)16-11(20-12)7-8-13-21(18,19)10-5-3-2-4-6-10/h2-6,13H,7-8H2,1H3
InChIKeyWMVFLASWLNFLOZ-UHFFFAOYSA-N
XLogP1.02
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-methoxy-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide
CID 110400967
4-methoxy-3-methyl-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide
CID 110400978
1-(4-fluorophenyl)-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]methanesulfonamide
CID 110400999
2,5-dimethoxy-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide
CID 110400983
4-fluoro-N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]benzenesulfonamide
CID 110401915
N-[2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 110401298
N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-3-phenylbenzamide
CID 110400933
N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]benzenesulfonamide
CID 92659518
N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]methanesulfonamide
CID 110401126
N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]propan-2-amine
CID 114352100
N-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]benzenesulfonamide
CID 110660639
N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 110401176

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide?
The IUPAC name of N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide (CID 110400963) is N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide?
The canonical SMILES for N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide is Cc1nnc2sc(CCNS(=O)(=O)c3ccccc3)nn12.
What is the InChIKey of N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide?
The InChIKey is WMVFLASWLNFLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S2/c1-9-14-15-12-17(9)16-11(20-12)7-8-13-21(18,19)10-5-3-2-4-6-10/h2-6,13H,7-8H2,1H3.
What are the key properties of N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide?
N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide has a molecular weight of 323.40 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 110400963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).