5-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-1,2,4-triazol-3-amine

C9H10N8OS — CID 114354942

IUPAC5-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(-c2nn3c(C4CCOC4)nnc3s2)n1
InChIInChI=1S/C9H10N8OS/c10-8-11-5(12-14-8)7-16-17-6(4-1-2-18-3-4)13-15-9(17)19-7/h4H,1-3H2,(H3,10,11,12,14)
InChIKeyMPZGYECTCUHCOW-UHFFFAOYSA-N
MW278.30 g/mol
LogP0.06
Rot. Bonds2

About 5-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-1,2,4-triazol-3-amine

5-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-1,2,4-triazol-3-amine (PubChem CID 114354942) has the molecular formula C9H10N8OS and a molecular weight of 278.30 g/mol. Its IUPAC name is 5-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-1,2,4-triazol-3-amine
PubChem CID114354942
Molecular FormulaC9H10N8OS
Molecular Weight278.30 g/mol
Exact Mass278.07
IUPAC Name5-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(-c2nn3c(C4CCOC4)nnc3s2)n1
InChIInChI=1S/C9H10N8OS/c10-8-11-5(12-14-8)7-16-17-6(4-1-2-18-3-4)13-15-9(17)19-7/h4H,1-3H2,(H3,10,11,12,14)
InChIKeyMPZGYECTCUHCOW-UHFFFAOYSA-N
XLogP0.06
TPSA119.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-1,2,4-triazol-3-amine (CID 114354942) is 5-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-1,2,4-triazol-3-amine is Nc1n[nH]c(-c2nn3c(C4CCOC4)nnc3s2)n1.
What is the InChIKey of 5-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-1,2,4-triazol-3-amine?
The InChIKey is MPZGYECTCUHCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N8OS/c10-8-11-5(12-14-8)7-16-17-6(4-1-2-18-3-4)13-15-9(17)19-7/h4H,1-3H2,(H3,10,11,12,14).
What are the key properties of 5-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-1,2,4-triazol-3-amine?
5-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-1,2,4-triazol-3-amine has a molecular weight of 278.30 g/mol, XLogP of 0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 114354942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).