3-phenyl-6-thiomorpholin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C13H13N5S2 — CID 114353333

IUPAC3-phenyl-6-thiomorpholin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-c2nnc3sc(C4CSCCN4)nn23)cc1
InChIInChI=1S/C13H13N5S2/c1-2-4-9(5-3-1)11-15-16-13-18(11)17-12(20-13)10-8-19-7-6-14-10/h1-5,10,14H,6-8H2
InChIKeyBXWYKTRZPLUQOY-UHFFFAOYSA-N
MW303.42 g/mol
LogP2.23
Rot. Bonds2

About 3-phenyl-6-thiomorpholin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-phenyl-6-thiomorpholin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 114353333) has the molecular formula C13H13N5S2 and a molecular weight of 303.42 g/mol. Its IUPAC name is 3-phenyl-6-thiomorpholin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-phenyl-6-thiomorpholin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID114353333
Molecular FormulaC13H13N5S2
Molecular Weight303.42 g/mol
Exact Mass303.06
IUPAC Name3-phenyl-6-thiomorpholin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-c2nnc3sc(C4CSCCN4)nn23)cc1
InChIInChI=1S/C13H13N5S2/c1-2-4-9(5-3-1)11-15-16-13-18(11)17-12(20-13)10-8-19-7-6-14-10/h1-5,10,14H,6-8H2
InChIKeyBXWYKTRZPLUQOY-UHFFFAOYSA-N
XLogP2.23
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-phenyl-6-piperidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114353243
3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopentan-1-amine
CID 114353284
3-(3-nitrophenyl)-6-[(2S)-pyrrolidin-2-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 10757766
N-methyl-4-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)oxolan-3-amine
CID 114353227
(3S)-3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3,4-dihydroisochromen-1-one
CID 977701
3-phenyl-6-(piperazin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114353255
cyclopropyl-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methanamine
CID 114353329
3-phenyl-6-(2-pyrrolidin-3-ylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114353189
N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]cyclopropanamine
CID 114353256
6-(2,3-dihydro-1H-indol-2-yl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114351952
3-phenyl-6-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 30373904
6-(1-methylpyrazol-4-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 51052963

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-6-thiomorpholin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-phenyl-6-thiomorpholin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 114353333) is 3-phenyl-6-thiomorpholin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-phenyl-6-thiomorpholin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-phenyl-6-thiomorpholin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(-c2nnc3sc(C4CSCCN4)nn23)cc1.
What is the InChIKey of 3-phenyl-6-thiomorpholin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is BXWYKTRZPLUQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5S2/c1-2-4-9(5-3-1)11-15-16-13-18(11)17-12(20-13)10-8-19-7-6-14-10/h1-5,10,14H,6-8H2.
What are the key properties of 3-phenyl-6-thiomorpholin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-phenyl-6-thiomorpholin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 303.42 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-6-thiomorpholin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 114353333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).