2-methoxy-5-methyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide

C12H13N5O3S2 — CID 110401787

IUPAC2-methoxy-5-methyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)NCc1nn2cnnc2s1
InChIInChI=1S/C12H13N5O3S2/c1-8-3-4-9(20-2)10(5-8)22(18,19)14-6-11-16-17-7-13-15-12(17)21-11/h3-5,7,14H,6H2,1-2H3
InChIKeyMKWVPXIEZPYTIC-UHFFFAOYSA-N
MW339.40 g/mol
LogP0.98
Rot. Bonds5

About 2-methoxy-5-methyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide

2-methoxy-5-methyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide (PubChem CID 110401787) has the molecular formula C12H13N5O3S2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-methoxy-5-methyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-5-methyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide
PubChem CID110401787
Molecular FormulaC12H13N5O3S2
Molecular Weight339.40 g/mol
Exact Mass339.05
IUPAC Name2-methoxy-5-methyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)NCc1nn2cnnc2s1
InChIInChI=1S/C12H13N5O3S2/c1-8-3-4-9(20-2)10(5-8)22(18,19)14-6-11-16-17-7-13-15-12(17)21-11/h3-5,7,14H,6H2,1-2H3
InChIKeyMKWVPXIEZPYTIC-UHFFFAOYSA-N
XLogP0.98
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-chloro-2-methoxy-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide
CID 110401829
2,5-dimethyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide
CID 110401777
2-methoxy-5-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]benzenesulfonamide
CID 110714688
2-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]-5-methylbenzenesulfonamide
CID 110779814
2-methoxy-5-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 61021799
2,6-dimethoxy-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzamide
CID 110401691
N-[4-(dimethylamino)but-2-ynyl]-2-methoxy-5-methylbenzenesulfonamide
CID 71792437
2-[(2-methoxy-5-methylphenyl)sulfonylamino]-N-methylacetamide
CID 8801649
2-methoxy-5-methyl-N-[(4-sulfamoylphenyl)methyl]benzenesulfonamide
CID 8777833
3,4-dimethyl-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide
CID 110401598
[4-[[(2-methoxy-5-methylphenyl)sulfonylamino]methyl]phenyl]boronic acid
CID 144923697
5-bromo-2-methoxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 47158433

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-methyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-methoxy-5-methyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide (CID 110401787) is 2-methoxy-5-methyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-methoxy-5-methyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-methoxy-5-methyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide is COc1ccc(C)cc1S(=O)(=O)NCc1nn2cnnc2s1.
What is the InChIKey of 2-methoxy-5-methyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide?
The InChIKey is MKWVPXIEZPYTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S2/c1-8-3-4-9(20-2)10(5-8)22(18,19)14-6-11-16-17-7-13-15-12(17)21-11/h3-5,7,14H,6H2,1-2H3.
What are the key properties of 2-methoxy-5-methyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide?
2-methoxy-5-methyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide has a molecular weight of 339.40 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-methyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 110401787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).