2-amino-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol

C13H13N5O2S — CID 136872171

IUPAC2-amino-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
SMILESNc1cc(-c2nn3c(C4CCCO4)nnc3s2)ccc1O
InChIInChI=1S/C13H13N5O2S/c14-8-6-7(3-4-9(8)19)12-17-18-11(10-2-1-5-20-10)15-16-13(18)21-12/h3-4,6,10,19H,1-2,5,14H2
InChIKeyKREGADNUGDMKKQ-UHFFFAOYSA-N
MW303.35 g/mol
LogP1.99
Rot. Bonds2

About 2-amino-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol

2-amino-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol (PubChem CID 136872171) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is 2-amino-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol.

Molecular Properties

Compound Name2-amino-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
PubChem CID136872171
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC Name2-amino-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
SMILESNc1cc(-c2nn3c(C4CCCO4)nnc3s2)ccc1O
InChIInChI=1S/C13H13N5O2S/c14-8-6-7(3-4-9(8)19)12-17-18-11(10-2-1-5-20-10)15-16-13(18)21-12/h3-4,6,10,19H,1-2,5,14H2
InChIKeyKREGADNUGDMKKQ-UHFFFAOYSA-N
XLogP1.99
TPSA98.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-pyridinyl]methanamine
CID 114353905
[5-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]furan-2-yl]methanamine
CID 114353797
2-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine
CID 114353794
3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbaldehyde
CID 114356284
5-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzene-1,3-diamine
CID 107811571
2-methyl-2-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-1-amine
CID 114353951
N-[[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]ethanamine
CID 114353920
[1-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentyl]methanamine
CID 114353778
[2-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentyl]methanamine
CID 114353961
5-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pyridin-2-amine
CID 114355802
[1-[[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]triazol-4-yl]methanamine
CID 114353937
2-[[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butan-1-amine
CID 114353836

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol?
The IUPAC name of 2-amino-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol (CID 136872171) is 2-amino-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol.
What is the SMILES notation for 2-amino-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol?
The canonical SMILES for 2-amino-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol is Nc1cc(-c2nn3c(C4CCCO4)nnc3s2)ccc1O.
What is the InChIKey of 2-amino-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol?
The InChIKey is KREGADNUGDMKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c14-8-6-7(3-4-9(8)19)12-17-18-11(10-2-1-5-20-10)15-16-13(18)21-12/h3-4,6,10,19H,1-2,5,14H2.
What are the key properties of 2-amino-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol?
2-amino-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol has a molecular weight of 303.35 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol is sourced from PubChem (CID 136872171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).