3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine

C13H15N3OS — CID 65267594

IUPAC3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
SMILESCOCCNc1nc(C2Cc3ccccc32)ns1
InChIInChI=1S/C13H15N3OS/c1-17-7-6-14-13-15-12(16-18-13)11-8-9-4-2-3-5-10(9)11/h2-5,11H,6-8H2,1H3,(H,14,15,16)
InChIKeyLJTZFDYGLYPDLC-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.28
Rot. Bonds5

About 3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine

3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 65267594) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
PubChem CID65267594
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
SMILESCOCCNc1nc(C2Cc3ccccc32)ns1
InChIInChI=1S/C13H15N3OS/c1-17-7-6-14-13-15-12(16-18-13)11-8-9-4-2-3-5-10(9)11/h2-5,11H,6-8H2,1H3,(H,14,15,16)
InChIKeyLJTZFDYGLYPDLC-UHFFFAOYSA-N
XLogP2.28
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-thiadiazol-5-amine
CID 64981736
N-(2-methoxyethyl)-3-(oxan-4-yl)-1,2,4-thiadiazol-5-amine
CID 65334797
3-(2-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
CID 113383643
N-(2-methoxyethyl)-3-(2-phenylethyl)-1,2,4-thiadiazol-5-amine
CID 65267766
3-(3,4-dihydro-2H-chromen-4-yl)-N-propyl-1,2,4-thiadiazol-5-amine
CID 65405691
N-(2-methoxyethyl)-3-naphthalen-1-yl-1,2,4-thiadiazol-5-amine
CID 65268066
3-cyclopropyl-N-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-1,2,4-thiadiazol-5-amine
CID 133416956
3-isoquinolin-1-yl-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
CID 65267883
N-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3-(methoxymethyl)-1,2,4-thiadiazol-5-amine
CID 133416906
N-(2-methoxyethyl)-3-(trichloromethyl)-1,2,4-thiadiazol-5-amine
CID 165466681
N-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304642
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
CID 66302835

Frequently Asked Questions

What is the IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine (CID 65267594) is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine is COCCNc1nc(C2Cc3ccccc32)ns1.
What is the InChIKey of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is LJTZFDYGLYPDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-17-7-6-14-13-15-12(16-18-13)11-8-9-4-2-3-5-10(9)11/h2-5,11H,6-8H2,1H3,(H,14,15,16).
What are the key properties of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine?
3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 261.35 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65267594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).