3-ethyl-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C12H11N5O2S — CID 916370

IUPAC3-ethyl-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCc1nnc2n1N=C(c1ccc([N+](=O)[O-])cc1)CS2
InChIInChI=1S/C12H11N5O2S/c1-2-11-13-14-12-16(11)15-10(7-20-12)8-3-5-9(6-4-8)17(18)19/h3-6H,2,7H2,1H3
InChIKeyITADYLNLPMLBPQ-UHFFFAOYSA-N
MW289.32 g/mol
LogP2.11
Rot. Bonds3

About 3-ethyl-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

3-ethyl-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 916370) has the molecular formula C12H11N5O2S and a molecular weight of 289.32 g/mol. Its IUPAC name is 3-ethyl-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-ethyl-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID916370
Molecular FormulaC12H11N5O2S
Molecular Weight289.32 g/mol
Exact Mass289.06
IUPAC Name3-ethyl-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCc1nnc2n1N=C(c1ccc([N+](=O)[O-])cc1)CS2
InChIInChI=1S/C12H11N5O2S/c1-2-11-13-14-12-16(11)15-10(7-20-12)8-3-5-9(6-4-8)17(18)19/h3-6H,2,7H2,1H3
InChIKeyITADYLNLPMLBPQ-UHFFFAOYSA-N
XLogP2.11
TPSA86.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 915083
3-butyl-5-[(4-nitrobenzyl)thio]-4H-1,2,4-triazole
CID 2979457
3-ethyl-5-[(4-nitrobenzyl)thio]-4H-1,2,4-triazole
CID 735678
3-(4-bromophenyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 15569407
3-Benzylsulfanyl-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole
CID 155569154
4-allyl-3-(methylthio)-5-(3-nitrophenyl)-4H-1,2,4-triazole
CID 775662
3-benzyl-4-(2-methoxyethyl)-5-[(4-nitrobenzyl)thio]-4H-1,2,4-triazole
CID 2193950
3-benzyl-4-(4-fluorophenyl)-5-[(4-nitrobenzyl)thio]-4H-1,2,4-triazole
CID 2194086
4-[6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]benzenesulfonamide
CID 76310833
3-methyl-5-[(4-nitrobenzyl)thio]-4H-1,2,4-triazole
CID 735667
6-(4-nitrophenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine hydrobromide
CID 16682302
3-benzyl-4-ethyl-5-[(4-nitrobenzyl)thio]-4H-1,2,4-triazole
CID 1319415

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-ethyl-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 916370) is 3-ethyl-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-ethyl-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-ethyl-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CCc1nnc2n1N=C(c1ccc([N+](=O)[O-])cc1)CS2.
What is the InChIKey of 3-ethyl-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is ITADYLNLPMLBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2S/c1-2-11-13-14-12-16(11)15-10(7-20-12)8-3-5-9(6-4-8)17(18)19/h3-6H,2,7H2,1H3.
What are the key properties of 3-ethyl-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-ethyl-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 289.32 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 916370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).