6-(3-nitrophenyl)-3-pyridin-3-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C15H10N6O2S — CID 3479867

IUPAC6-(3-nitrophenyl)-3-pyridin-3-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESO=[N+]([O-])c1cccc(C2=CSc3nnc(-c4cccnc4)n3N2)c1
InChIInChI=1S/C15H10N6O2S/c22-21(23)12-5-1-3-10(7-12)13-9-24-15-18-17-14(20(15)19-13)11-4-2-6-16-8-11/h1-9,19H
InChIKeyWOHQRGWWKMXLNI-UHFFFAOYSA-N
MW338.35 g/mol
LogP2.90
Rot. Bonds3

About 6-(3-nitrophenyl)-3-pyridin-3-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

6-(3-nitrophenyl)-3-pyridin-3-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 3479867) has the molecular formula C15H10N6O2S and a molecular weight of 338.35 g/mol. Its IUPAC name is 6-(3-nitrophenyl)-3-pyridin-3-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(3-nitrophenyl)-3-pyridin-3-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID3479867
Molecular FormulaC15H10N6O2S
Molecular Weight338.35 g/mol
Exact Mass338.06
IUPAC Name6-(3-nitrophenyl)-3-pyridin-3-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESO=[N+]([O-])c1cccc(C2=CSc3nnc(-c4cccnc4)n3N2)c1
InChIInChI=1S/C15H10N6O2S/c22-21(23)12-5-1-3-10(7-12)13-9-24-15-18-17-14(20(15)19-13)11-4-2-6-16-8-11/h1-9,19H
InChIKeyWOHQRGWWKMXLNI-UHFFFAOYSA-N
XLogP2.90
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 52.90
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'}

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Related Compounds

6-(3-nitrophenyl)-3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 866332
formaldehyde;3-nitropyridine
CID 159977951
2-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
CID 7052174
3-[1-(3-nitrophenyl)imidazol-4-yl]pyridine
CID 174550966
4-[(E)-(3-nitrophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 6858871
2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 2360469
2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
CID 31253990
(6R)-6-[(E)-prop-1-enyl]-3-pyridin-3-yl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7052114
N,N-dimethyl-4-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 7052198
3-nitro-4-(3-nitrophenyl)pyridine
CID 26793007
3-(3-bromo-5-nitrophenyl)pyridine
CID 119089037
6-(3-chloro-4-ethoxyphenyl)-3-phenyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 4165474

Frequently Asked Questions

What is the IUPAC name of 6-(3-nitrophenyl)-3-pyridin-3-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(3-nitrophenyl)-3-pyridin-3-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 3479867) is 6-(3-nitrophenyl)-3-pyridin-3-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(3-nitrophenyl)-3-pyridin-3-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(3-nitrophenyl)-3-pyridin-3-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is O=[N+]([O-])c1cccc(C2=CSc3nnc(-c4cccnc4)n3N2)c1.
What is the InChIKey of 6-(3-nitrophenyl)-3-pyridin-3-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is WOHQRGWWKMXLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N6O2S/c22-21(23)12-5-1-3-10(7-12)13-9-24-15-18-17-14(20(15)19-13)11-4-2-6-16-8-11/h1-9,19H.
What are the key properties of 6-(3-nitrophenyl)-3-pyridin-3-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(3-nitrophenyl)-3-pyridin-3-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 338.35 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-nitrophenyl)-3-pyridin-3-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 3479867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).