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

C23H11N11O4S2 — CID 73346282

IUPAC6-(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
SMILESO=[N+]([O-])c1cccc(-c2nn3c(-c4cccc(-c5nnc6sc(-c7cccc([N+](=O)[O-])c7)nn56)n4)nnc3s2)c1
InChIInChI=1S/C23H11N11O4S2/c35-33(36)14-6-1-4-12(10-14)20-29-31-18(25-27-22(31)39-20)16-8-3-9-17(24-16)19-26-28-23-32(19)30-21(40-23)13-5-2-7-15(11-13)34(37)38/h1-11H
InChIKeyLSVHHMZCJAIRLS-UHFFFAOYSA-N
MW569.55 g/mol
LogP4.56
Rot. Bonds6

About 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

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 (PubChem CID 73346282) has the molecular formula C23H11N11O4S2 and a molecular weight of 569.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID73346282
Molecular FormulaC23H11N11O4S2
Molecular Weight569.55 g/mol
Exact Mass569.04
IUPAC Name6-(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
SMILESO=[N+]([O-])c1cccc(-c2nn3c(-c4cccc(-c5nnc6sc(-c7cccc([N+](=O)[O-])c7)nn56)n4)nnc3s2)c1
InChIInChI=1S/C23H11N11O4S2/c35-33(36)14-6-1-4-12(10-14)20-29-31-18(25-27-22(31)39-20)16-8-3-9-17(24-16)19-26-28-23-32(19)30-21(40-23)13-5-2-7-15(11-13)34(37)38/h1-11H
InChIKeyLSVHHMZCJAIRLS-UHFFFAOYSA-N
XLogP4.56
TPSA185.33 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.55
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-(3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 28692934
6-(4-nitrophenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 30372248
3-(2-bromophenyl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2228345
3-(furan-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4897254
3-(3-nitrophenyl)-6-[(2S)-pyrrolidin-2-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 10757766
3-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 30372713
2,5-bis(3-nitrophenyl)-[1,3]thiazolo[4,5-d][1,3]thiazole
CID 88596231
6-(3-ethoxyphenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 663031
2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
3-(5-chloro-3-phenyl-1H-indol-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135423967
3-(3-methyl-1-benzofuran-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91963012
3-(3-chlorophenyl)-6-[4-[3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11577531

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=[N+]([O-])c1cccc(-c2nn3c(-c4cccc(-c5nnc6sc(-c7cccc([N+](=O)[O-])c7)nn56)n4)nnc3s2)c1.
What is the InChIKey of 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?
The InChIKey is LSVHHMZCJAIRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11N11O4S2/c35-33(36)14-6-1-4-12(10-14)20-29-31-18(25-27-22(31)39-20)16-8-3-9-17(24-16)19-26-28-23-32(19)30-21(40-23)13-5-2-7-15(11-13)34(37)38/h1-11H.
What are the key properties of 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?
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 has a molecular weight of 569.55 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 73346282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).