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

C14H14N6O3S — CID 56736798

IUPAC4-[[6-(2-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine
SMILESO=[N+]([O-])c1ccccc1-c1nn2c(CN3CCOCC3)nnc2s1
InChIInChI=1S/C14H14N6O3S/c21-20(22)11-4-2-1-3-10(11)13-17-19-12(15-16-14(19)24-13)9-18-5-7-23-8-6-18/h1-4H,5-9H2
InChIKeyITOTWSBHVJWCNC-UHFFFAOYSA-N
MW346.37 g/mol
LogP1.59
Rot. Bonds4

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

4-[[6-(2-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine (PubChem CID 56736798) has the molecular formula C14H14N6O3S and a molecular weight of 346.37 g/mol. Its IUPAC name is 4-[[6-(2-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[6-(2-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine
PubChem CID56736798
Molecular FormulaC14H14N6O3S
Molecular Weight346.37 g/mol
Exact Mass346.08
IUPAC Name4-[[6-(2-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine
SMILESO=[N+]([O-])c1ccccc1-c1nn2c(CN3CCOCC3)nnc2s1
InChIInChI=1S/C14H14N6O3S/c21-20(22)11-4-2-1-3-10(11)13-17-19-12(15-16-14(19)24-13)9-18-5-7-23-8-6-18/h1-4H,5-9H2
InChIKeyITOTWSBHVJWCNC-UHFFFAOYSA-N
XLogP1.59
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 51.59
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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Related Compounds

4-[[6-(2-methyl-3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine
CID 56736802
6-(2-chlorophenyl)-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 44615630
4-[[6-(1H-indol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine
CID 135656929
4-[[6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine
CID 45492546
4-[(6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]morpholine
CID 56736808
4-[[6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine
CID 45493547
4-[[5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 126216278
4-[[4-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methyl]morpholine
CID 6493023
3-(2-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 28692931
(2-nitrophenyl) 2-morpholin-4-ylacetate
CID 164900000
3-[(4-phenylpiperazin-1-yl)methyl]-6-quinolin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 47001174
1-morpholin-4-yl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]propan-2-amine
CID 119108046

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine?
The IUPAC name of 4-[[6-(2-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine (CID 56736798) is 4-[[6-(2-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-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine?
The canonical SMILES for 4-[[6-(2-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine is O=[N+]([O-])c1ccccc1-c1nn2c(CN3CCOCC3)nnc2s1.
What is the InChIKey of 4-[[6-(2-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine?
The InChIKey is ITOTWSBHVJWCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O3S/c21-20(22)11-4-2-1-3-10(11)13-17-19-12(15-16-14(19)24-13)9-18-5-7-23-8-6-18/h1-4H,5-9H2.
What are the key properties of 4-[[6-(2-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine?
4-[[6-(2-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine has a molecular weight of 346.37 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine is sourced from PubChem (CID 56736798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).