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

C13H12N6O4S2 — CID 110401484

IUPACN-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCc2nn3c(C4CC4)nnc3s2)c1
InChIInChI=1S/C13H12N6O4S2/c20-19(21)9-2-1-3-10(6-9)25(22,23)14-7-11-17-18-12(8-4-5-8)15-16-13(18)24-11/h1-3,6,8,14H,4-5,7H2
InChIKeyIUXXROVYFPIWQX-UHFFFAOYSA-N
MW380.41 g/mol
LogP1.45
Rot. Bonds6

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

N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-nitrobenzenesulfonamide (PubChem CID 110401484) has the molecular formula C13H12N6O4S2 and a molecular weight of 380.41 g/mol. Its IUPAC name is N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-nitrobenzenesulfonamide
PubChem CID110401484
Molecular FormulaC13H12N6O4S2
Molecular Weight380.41 g/mol
Exact Mass380.04
IUPAC NameN-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCc2nn3c(C4CC4)nnc3s2)c1
InChIInChI=1S/C13H12N6O4S2/c20-19(21)9-2-1-3-10(6-9)25(22,23)14-7-11-17-18-12(8-4-5-8)15-16-13(18)24-11/h1-3,6,8,14H,4-5,7H2
InChIKeyIUXXROVYFPIWQX-UHFFFAOYSA-N
XLogP1.45
TPSA132.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 110401475
N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]aniline
CID 114354441
N-[(6-methylpyridazin-3-yl)methyl]-3-nitrobenzenesulfonamide
CID 110738037
3-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 114694142
2-hydroxy-3-[(3-nitrophenyl)sulfonylamino]propanamide
CID 106169538
phenyl N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate
CID 110401408
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzenesulfonamide
CID 110717463
N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-3-nitrobenzenesulfonamide
CID 122354206
N-[(3-aminophenyl)methyl]-3-nitrobenzenesulfonamide
CID 43593516
N-[2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-5-ethylthiophene-2-sulfonamide
CID 110401308
3-nitro-N-[2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]benzenesulfonamide
CID 110322553

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-nitrobenzenesulfonamide (CID 110401484) is N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)NCc2nn3c(C4CC4)nnc3s2)c1.
What is the InChIKey of N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-nitrobenzenesulfonamide?
The InChIKey is IUXXROVYFPIWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O4S2/c20-19(21)9-2-1-3-10(6-9)25(22,23)14-7-11-17-18-12(8-4-5-8)15-16-13(18)24-11/h1-3,6,8,14H,4-5,7H2.
What are the key properties of N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-nitrobenzenesulfonamide?
N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-nitrobenzenesulfonamide has a molecular weight of 380.41 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 110401484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).