3-(3-nitrophenyl)-6-[(2S)-pyrrolidin-2-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C13H12N6O2S — CID 10757766

IUPAC3-(3-nitrophenyl)-6-[(2S)-pyrrolidin-2-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESO=[N+]([O-])c1cccc(-c2nnc3sc([C@@H]4CCCN4)nn23)c1
InChIInChI=1S/C13H12N6O2S/c20-19(21)9-4-1-3-8(7-9)11-15-16-13-18(11)17-12(22-13)10-5-2-6-14-10/h1,3-4,7,10,14H,2,5-6H2/t10-/m0/s1
InChIKeyYGCDDAIDICUGMN-JTQLQIEISA-N
MW316.35 g/mol
LogP2.19
Rot. Bonds3

About 3-(3-nitrophenyl)-6-[(2S)-pyrrolidin-2-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(3-nitrophenyl)-6-[(2S)-pyrrolidin-2-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 10757766) has the molecular formula C13H12N6O2S and a molecular weight of 316.35 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-6-[(2S)-pyrrolidin-2-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(3-nitrophenyl)-6-[(2S)-pyrrolidin-2-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID10757766
Molecular FormulaC13H12N6O2S
Molecular Weight316.35 g/mol
Exact Mass316.07
IUPAC Name3-(3-nitrophenyl)-6-[(2S)-pyrrolidin-2-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESO=[N+]([O-])c1cccc(-c2nnc3sc([C@@H]4CCCN4)nn23)c1
InChIInChI=1S/C13H12N6O2S/c20-19(21)9-4-1-3-8(7-9)11-15-16-13-18(11)17-12(22-13)10-5-2-6-14-10/h1,3-4,7,10,14H,2,5-6H2/t10-/m0/s1
InChIKeyYGCDDAIDICUGMN-JTQLQIEISA-N
XLogP2.19
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(3-nitrophenyl)-6-[(2S)-pyrrolidin-2-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 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

3-phenyl-6-piperidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114353243
3-(3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 28692934
6-(3-nitrophenyl)-3-[6-[6-(3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-pyridinyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 73346282
3-(methoxymethyl)-6-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114355290
1-[(3-nitrophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]imidazole
CID 104942894
3-[3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]thiolane 1,1-dioxide
CID 75490284
4-cyclopropyl-3-(3-nitrophenyl)-1H-1,2,4-triazol-5-one
CID 58012096
4-(4-methylphenyl)-3,5-bis(3-nitrophenyl)-1,2,4-triazole
CID 135062809
2-(2,4-dinitrophenyl)azepane
CID 57177004
3-(3-bromo-4-fluorophenyl)-6-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 51043337
4-methyl-3-(3-nitrophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazole
CID 1435321
N-(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)-3-nitrobenzamide
CID 102222192

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-6-[(2S)-pyrrolidin-2-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(3-nitrophenyl)-6-[(2S)-pyrrolidin-2-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 10757766) is 3-(3-nitrophenyl)-6-[(2S)-pyrrolidin-2-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(3-nitrophenyl)-6-[(2S)-pyrrolidin-2-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(3-nitrophenyl)-6-[(2S)-pyrrolidin-2-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is O=[N+]([O-])c1cccc(-c2nnc3sc([C@@H]4CCCN4)nn23)c1.
What is the InChIKey of 3-(3-nitrophenyl)-6-[(2S)-pyrrolidin-2-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is YGCDDAIDICUGMN-JTQLQIEISA-N. The full InChI is InChI=1S/C13H12N6O2S/c20-19(21)9-4-1-3-8(7-9)11-15-16-13-18(11)17-12(22-13)10-5-2-6-14-10/h1,3-4,7,10,14H,2,5-6H2/t10-/m0/s1.
What are the key properties of 3-(3-nitrophenyl)-6-[(2S)-pyrrolidin-2-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(3-nitrophenyl)-6-[(2S)-pyrrolidin-2-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 316.35 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-6-[(2S)-pyrrolidin-2-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 10757766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).