3-methyl-6-(2-nitrophenyl)-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole

C10H8N6O2 — CID 3702424

IUPAC3-methyl-6-(2-nitrophenyl)-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole
SMILESCc1nnc2nc(-c3ccccc3[N+](=O)[O-])[nH]n12
InChIInChI=1S/C10H8N6O2/c1-6-12-13-10-11-9(14-15(6)10)7-4-2-3-5-8(7)16(17)18/h2-5H,1H3,(H,11,13,14)
InChIKeyNWRZKNXHWWPUEL-UHFFFAOYSA-N
MW244.21 g/mol
LogP1.34
Rot. Bonds2

About 3-methyl-6-(2-nitrophenyl)-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole

3-methyl-6-(2-nitrophenyl)-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole (PubChem CID 3702424) has the molecular formula C10H8N6O2 and a molecular weight of 244.21 g/mol. Its IUPAC name is 3-methyl-6-(2-nitrophenyl)-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole.

Molecular Properties

Compound Name3-methyl-6-(2-nitrophenyl)-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole
PubChem CID3702424
Molecular FormulaC10H8N6O2
Molecular Weight244.21 g/mol
Exact Mass244.07
IUPAC Name3-methyl-6-(2-nitrophenyl)-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole
SMILESCc1nnc2nc(-c3ccccc3[N+](=O)[O-])[nH]n12
InChIInChI=1S/C10H8N6O2/c1-6-12-13-10-11-9(14-15(6)10)7-4-2-3-5-8(7)16(17)18/h2-5H,1H3,(H,11,13,14)
InChIKeyNWRZKNXHWWPUEL-UHFFFAOYSA-N
XLogP1.34
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-methyl-6-phenyl-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole
CID 607944
3-methyl-5-(2-nitrophenyl)-1,2,4-triazole-4-carboxylic acid
CID 174594366
4-(3-imidazol-1-ylpropyl)-3-methyl-5-(2-nitrophenyl)-1,2,4-triazole
CID 50898196
2-methyl-5-(2-nitrophenyl)imidazo[1,2-a]pyrimidine
CID 103282407
1-nitro-2-phenylbenzene;pyridine
CID 174774599
3-methyl-4-(2-nitrophenyl)pyridine
CID 603571
3,6-bis(2-nitrophenyl)-1,4-dihydro-1,2,4,5-tetrazine
CID 134109320
1,3-dimethyl-5-(2-nitrophenyl)benzene
CID 102025373
4-hydroxy-2-(2-nitrophenyl)-5-propan-2-yl-1H-pyrimidin-6-one
CID 63613808
(3S)-3-methyl-1-[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797942
1-methyl-2-(2-nitrophenyl)-4,5-diphenylimidazole
CID 91262383
N-ethyl-N-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
CID 46063497

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(2-nitrophenyl)-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole?
The IUPAC name of 3-methyl-6-(2-nitrophenyl)-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole (CID 3702424) is 3-methyl-6-(2-nitrophenyl)-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole.
What is the SMILES notation for 3-methyl-6-(2-nitrophenyl)-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole?
The canonical SMILES for 3-methyl-6-(2-nitrophenyl)-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole is Cc1nnc2nc(-c3ccccc3[N+](=O)[O-])[nH]n12.
What is the InChIKey of 3-methyl-6-(2-nitrophenyl)-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole?
The InChIKey is NWRZKNXHWWPUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N6O2/c1-6-12-13-10-11-9(14-15(6)10)7-4-2-3-5-8(7)16(17)18/h2-5H,1H3,(H,11,13,14).
What are the key properties of 3-methyl-6-(2-nitrophenyl)-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole?
3-methyl-6-(2-nitrophenyl)-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole has a molecular weight of 244.21 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(2-nitrophenyl)-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole is sourced from PubChem (CID 3702424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).