5-spiro[4.5]decan-8-ylsulfanyl-2H-triazole-4-carboxylic acid

C13H19N3O2S — CID 153026441

IUPAC5-spiro[4.5]decan-8-ylsulfanyl-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1SC1CCC2(CCCC2)CC1
InChIInChI=1S/C13H19N3O2S/c17-12(18)10-11(15-16-14-10)19-9-3-7-13(8-4-9)5-1-2-6-13/h9H,1-8H2,(H,17,18)(H,14,15,16)
InChIKeyVCYMVDIAKGSSIK-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.10
Rot. Bonds3

About 5-spiro[4.5]decan-8-ylsulfanyl-2H-triazole-4-carboxylic acid

5-spiro[4.5]decan-8-ylsulfanyl-2H-triazole-4-carboxylic acid (PubChem CID 153026441) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 5-spiro[4.5]decan-8-ylsulfanyl-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-spiro[4.5]decan-8-ylsulfanyl-2H-triazole-4-carboxylic acid
PubChem CID153026441
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name5-spiro[4.5]decan-8-ylsulfanyl-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1SC1CCC2(CCCC2)CC1
InChIInChI=1S/C13H19N3O2S/c17-12(18)10-11(15-16-14-10)19-9-3-7-13(8-4-9)5-1-2-6-13/h9H,1-8H2,(H,17,18)(H,14,15,16)
InChIKeyVCYMVDIAKGSSIK-UHFFFAOYSA-N
XLogP3.10
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-spiro[4.5]decan-8-ylsulfanyl-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-spiro[4.5]decan-8-ylsulfanyl-2H-triazole-4-carboxylic acid (CID 153026441) is 5-spiro[4.5]decan-8-ylsulfanyl-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-spiro[4.5]decan-8-ylsulfanyl-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-spiro[4.5]decan-8-ylsulfanyl-2H-triazole-4-carboxylic acid is O=C(O)c1n[nH]nc1SC1CCC2(CCCC2)CC1.
What is the InChIKey of 5-spiro[4.5]decan-8-ylsulfanyl-2H-triazole-4-carboxylic acid?
The InChIKey is VCYMVDIAKGSSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c17-12(18)10-11(15-16-14-10)19-9-3-7-13(8-4-9)5-1-2-6-13/h9H,1-8H2,(H,17,18)(H,14,15,16).
What are the key properties of 5-spiro[4.5]decan-8-ylsulfanyl-2H-triazole-4-carboxylic acid?
5-spiro[4.5]decan-8-ylsulfanyl-2H-triazole-4-carboxylic acid has a molecular weight of 281.38 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-spiro[4.5]decan-8-ylsulfanyl-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 153026441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).