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

C13H15N5O2S2 — CID 110401780

IUPAC4-propan-2-yl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)NCc2nn3cnnc3s2)cc1
InChIInChI=1S/C13H15N5O2S2/c1-9(2)10-3-5-11(6-4-10)22(19,20)15-7-12-17-18-8-14-16-13(18)21-12/h3-6,8-9,15H,7H2,1-2H3
InChIKeyZOTMBEJIGKZFFV-UHFFFAOYSA-N
MW337.43 g/mol
LogP1.79
Rot. Bonds5

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

4-propan-2-yl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide (PubChem CID 110401780) has the molecular formula C13H15N5O2S2 and a molecular weight of 337.43 g/mol. Its IUPAC name is 4-propan-2-yl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-propan-2-yl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide
PubChem CID110401780
Molecular FormulaC13H15N5O2S2
Molecular Weight337.43 g/mol
Exact Mass337.07
IUPAC Name4-propan-2-yl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)NCc2nn3cnnc3s2)cc1
InChIInChI=1S/C13H15N5O2S2/c1-9(2)10-3-5-11(6-4-10)22(19,20)15-7-12-17-18-8-14-16-13(18)21-12/h3-6,8-9,15H,7H2,1-2H3
InChIKeyZOTMBEJIGKZFFV-UHFFFAOYSA-N
XLogP1.79
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-tert-butyl-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide
CID 110401647
2,5-dimethyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide
CID 110401777
2-oxo-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)-1,3-dihydroindole-5-sulfonamide
CID 110401819
5-chloro-2-methoxy-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide
CID 110401829
3,4-dimethyl-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide
CID 110401598
2-methoxy-5-methyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide
CID 110401787
N-[2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 110401298
1-(4-methylphenyl)sulfonyl-3-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]urea
CID 110401573
2-methyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)propan-2-amine
CID 114352229
N-[[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]-4-propan-2-ylbenzenesulfonamide
CID 110393720
5-methyl-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]thiophene-2-sulfonamide
CID 110401619
N-(2-amino-2-methylpropyl)-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119988328

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-propan-2-yl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide (CID 110401780) is 4-propan-2-yl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-propan-2-yl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-propan-2-yl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide is CC(C)c1ccc(S(=O)(=O)NCc2nn3cnnc3s2)cc1.
What is the InChIKey of 4-propan-2-yl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide?
The InChIKey is ZOTMBEJIGKZFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2S2/c1-9(2)10-3-5-11(6-4-10)22(19,20)15-7-12-17-18-8-14-16-13(18)21-12/h3-6,8-9,15H,7H2,1-2H3.
What are the key properties of 4-propan-2-yl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide?
4-propan-2-yl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide has a molecular weight of 337.43 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 110401780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).