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

C18H21N5O2S — CID 56668785

IUPAC3-(2-cyclohexylethyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESO=[N+]([O-])c1ccc(C2=Nn3c(CCC4CCCCC4)nnc3SC2)cc1
InChIInChI=1S/C18H21N5O2S/c24-23(25)15-9-7-14(8-10-15)16-12-26-18-20-19-17(22(18)21-16)11-6-13-4-2-1-3-5-13/h7-10,13H,1-6,11-12H2
InChIKeyKWXJMGXJRNUIMO-UHFFFAOYSA-N
MW371.47 g/mol
LogP4.06
Rot. Bonds5

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

3-(2-cyclohexylethyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 56668785) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 3-(2-cyclohexylethyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-(2-cyclohexylethyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID56668785
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name3-(2-cyclohexylethyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESO=[N+]([O-])c1ccc(C2=Nn3c(CCC4CCCCC4)nnc3SC2)cc1
InChIInChI=1S/C18H21N5O2S/c24-23(25)15-9-7-14(8-10-15)16-12-26-18-20-19-17(22(18)21-16)11-6-13-4-2-1-3-5-13/h7-10,13H,1-6,11-12H2
InChIKeyKWXJMGXJRNUIMO-UHFFFAOYSA-N
XLogP4.06
TPSA86.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 54.06
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexylethyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-(2-cyclohexylethyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 56668785) is 3-(2-cyclohexylethyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-(2-cyclohexylethyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-(2-cyclohexylethyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is O=[N+]([O-])c1ccc(C2=Nn3c(CCC4CCCCC4)nnc3SC2)cc1.
What is the InChIKey of 3-(2-cyclohexylethyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is KWXJMGXJRNUIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c24-23(25)15-9-7-14(8-10-15)16-12-26-18-20-19-17(22(18)21-16)11-6-13-4-2-1-3-5-13/h7-10,13H,1-6,11-12H2.
What are the key properties of 3-(2-cyclohexylethyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-(2-cyclohexylethyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 371.47 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexylethyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 56668785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).