2-[[5-amino-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C10H14N4O3S — CID 80732615

IUPAC2-[[5-amino-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESNc1nnc(SCC(=O)O)n1C1CC2CCC1O2
InChIInChI=1S/C10H14N4O3S/c11-9-12-13-10(18-4-8(15)16)14(9)6-3-5-1-2-7(6)17-5/h5-7H,1-4H2,(H2,11,12)(H,15,16)
InChIKeyGLWGWUQFGQGEQH-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.53
Rot. Bonds4

About 2-[[5-amino-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-amino-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 80732615) has the molecular formula C10H14N4O3S and a molecular weight of 270.31 g/mol. Its IUPAC name is 2-[[5-amino-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-amino-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID80732615
Molecular FormulaC10H14N4O3S
Molecular Weight270.31 g/mol
Exact Mass270.08
IUPAC Name2-[[5-amino-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESNc1nnc(SCC(=O)O)n1C1CC2CCC1O2
InChIInChI=1S/C10H14N4O3S/c11-9-12-13-10(18-4-8(15)16)14(9)6-3-5-1-2-7(6)17-5/h5-7H,1-4H2,(H2,11,12)(H,15,16)
InChIKeyGLWGWUQFGQGEQH-UHFFFAOYSA-N
XLogP0.53
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-amino-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 80732615) is 2-[[5-amino-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-amino-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-amino-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Nc1nnc(SCC(=O)O)n1C1CC2CCC1O2.
What is the InChIKey of 2-[[5-amino-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is GLWGWUQFGQGEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3S/c11-9-12-13-10(18-4-8(15)16)14(9)6-3-5-1-2-7(6)17-5/h5-7H,1-4H2,(H2,11,12)(H,15,16).
What are the key properties of 2-[[5-amino-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-amino-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 270.31 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 80732615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).