5-ethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylic acid

C13H19N3O3S — CID 79919671

IUPAC5-ethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1C1CCOC2(CCSC2)C1
InChIInChI=1S/C13H19N3O3S/c1-2-10-11(12(17)18)14-15-16(10)9-3-5-19-13(7-9)4-6-20-8-13/h9H,2-8H2,1H3,(H,17,18)
InChIKeyHINADDQIKHTPKY-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.77
Rot. Bonds3

About 5-ethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylic acid

5-ethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylic acid (PubChem CID 79919671) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 5-ethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylic acid
PubChem CID79919671
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name5-ethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1C1CCOC2(CCSC2)C1
InChIInChI=1S/C13H19N3O3S/c1-2-10-11(12(17)18)14-15-16(10)9-3-5-19-13(7-9)4-6-20-8-13/h9H,2-8H2,1H3,(H,17,18)
InChIKeyHINADDQIKHTPKY-UHFFFAOYSA-N
XLogP1.77
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-1-(6-oxaspiro[4.5]decan-9-yl)triazole-4-carboxylic acid
CID 79920566
methyl 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylate
CID 103108026
2-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)piperidine-4-carboxylic acid
CID 106744745
1-[3,5-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]propan-1-amine
CID 79910072
3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)piperidine-3-carboxylic acid
CID 79894442
4-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid
CID 107344151
[(2S)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrrolidin-2-yl]methanol
CID 79919781
N-[[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]ethanamine
CID 79919706
[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)piperidin-2-yl]methanol
CID 79919988
1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-propylimidazole
CID 79920205
5-iodo-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyridazin-3-one
CID 114553630
(3-ethyl-6-methylpyridazin-4-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 105119728

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylic acid (CID 79919671) is 5-ethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1C1CCOC2(CCSC2)C1.
What is the InChIKey of 5-ethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylic acid?
The InChIKey is HINADDQIKHTPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-2-10-11(12(17)18)14-15-16(10)9-3-5-19-13(7-9)4-6-20-8-13/h9H,2-8H2,1H3,(H,17,18).
What are the key properties of 5-ethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylic acid?
5-ethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 79919671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).