4-[[6-(2-methyl-3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine

C15H16N6O3S — CID 56736802

IUPAC4-[[6-(2-methyl-3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine
SMILESCc1c(-c2nn3c(CN4CCOCC4)nnc3s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N6O3S/c1-10-11(3-2-4-12(10)21(22)23)14-18-20-13(16-17-15(20)25-14)9-19-5-7-24-8-6-19/h2-4H,5-9H2,1H3
InChIKeySLRBFHBMVOHMJF-UHFFFAOYSA-N
MW360.40 g/mol
LogP1.90
Rot. Bonds4

About 4-[[6-(2-methyl-3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine

4-[[6-(2-methyl-3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine (PubChem CID 56736802) has the molecular formula C15H16N6O3S and a molecular weight of 360.40 g/mol. Its IUPAC name is 4-[[6-(2-methyl-3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[6-(2-methyl-3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine
PubChem CID56736802
Molecular FormulaC15H16N6O3S
Molecular Weight360.40 g/mol
Exact Mass360.10
IUPAC Name4-[[6-(2-methyl-3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine
SMILESCc1c(-c2nn3c(CN4CCOCC4)nnc3s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N6O3S/c1-10-11(3-2-4-12(10)21(22)23)14-18-20-13(16-17-15(20)25-14)9-19-5-7-24-8-6-19/h2-4H,5-9H2,1H3
InChIKeySLRBFHBMVOHMJF-UHFFFAOYSA-N
XLogP1.90
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2-methyl-3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine?
The IUPAC name of 4-[[6-(2-methyl-3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine (CID 56736802) is 4-[[6-(2-methyl-3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine.
What is the SMILES notation for 4-[[6-(2-methyl-3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine?
The canonical SMILES for 4-[[6-(2-methyl-3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine is Cc1c(-c2nn3c(CN4CCOCC4)nnc3s2)cccc1[N+](=O)[O-].
What is the InChIKey of 4-[[6-(2-methyl-3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine?
The InChIKey is SLRBFHBMVOHMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O3S/c1-10-11(3-2-4-12(10)21(22)23)14-18-20-13(16-17-15(20)25-14)9-19-5-7-24-8-6-19/h2-4H,5-9H2,1H3.
What are the key properties of 4-[[6-(2-methyl-3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine?
4-[[6-(2-methyl-3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine has a molecular weight of 360.40 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2-methyl-3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine is sourced from PubChem (CID 56736802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).