5-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanoic acid

C13H18N4O3S — CID 114352683

IUPAC5-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanoic acid
SMILESO=C(O)CCCCc1nn2c(C3CCOCC3)nnc2s1
InChIInChI=1S/C13H18N4O3S/c18-11(19)4-2-1-3-10-16-17-12(14-15-13(17)21-10)9-5-7-20-8-6-9/h9H,1-8H2,(H,18,19)
InChIKeyDWRCQQFBTOJFGK-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.88
Rot. Bonds6

About 5-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanoic acid

5-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanoic acid (PubChem CID 114352683) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 5-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanoic acid.

Molecular Properties

Compound Name5-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanoic acid
PubChem CID114352683
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name5-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanoic acid
SMILESO=C(O)CCCCc1nn2c(C3CCOCC3)nnc2s1
InChIInChI=1S/C13H18N4O3S/c18-11(19)4-2-1-3-10-16-17-12(14-15-13(17)21-10)9-5-7-20-8-6-9/h9H,1-8H2,(H,18,19)
InChIKeyDWRCQQFBTOJFGK-UHFFFAOYSA-N
XLogP1.88
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanoic acid?
The IUPAC name of 5-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanoic acid (CID 114352683) is 5-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanoic acid.
What is the SMILES notation for 5-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanoic acid?
The canonical SMILES for 5-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanoic acid is O=C(O)CCCCc1nn2c(C3CCOCC3)nnc2s1.
What is the InChIKey of 5-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanoic acid?
The InChIKey is DWRCQQFBTOJFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c18-11(19)4-2-1-3-10-16-17-12(14-15-13(17)21-10)9-5-7-20-8-6-9/h9H,1-8H2,(H,18,19).
What are the key properties of 5-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanoic acid?
5-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanoic acid has a molecular weight of 310.38 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanoic acid is sourced from PubChem (CID 114352683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).