2-[3-methyl-5-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)-1,2,4-triazol-4-yl]ethanamine

C13H22N4OS — CID 79905426

IUPAC2-[3-methyl-5-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
SMILESCc1nnc(SC2CCOC3(CCC3)C2)n1CCN
InChIInChI=1S/C13H22N4OS/c1-10-15-16-12(17(10)7-6-14)19-11-3-8-18-13(9-11)4-2-5-13/h11H,2-9,14H2,1H3
InChIKeyBOKIZFPYGKKNEU-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.74
Rot. Bonds4

About 2-[3-methyl-5-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)-1,2,4-triazol-4-yl]ethanamine

2-[3-methyl-5-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)-1,2,4-triazol-4-yl]ethanamine (PubChem CID 79905426) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-[3-methyl-5-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)-1,2,4-triazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[3-methyl-5-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
PubChem CID79905426
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name2-[3-methyl-5-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
SMILESCc1nnc(SC2CCOC3(CCC3)C2)n1CCN
InChIInChI=1S/C13H22N4OS/c1-10-15-16-12(17(10)7-6-14)19-11-3-8-18-13(9-11)4-2-5-13/h11H,2-9,14H2,1H3
InChIKeyBOKIZFPYGKKNEU-UHFFFAOYSA-N
XLogP1.74
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-methyl-5-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)-1,2,4-triazol-4-yl]ethanamine with MolForge

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Related Compounds

[4-cyclopropyl-5-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 79902690
2-[3-methyl-5-(oxolan-3-ylmethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
CID 65294691
2-[3-(2-bicyclo[2.2.1]heptanylsulfanyl)-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 114245558
2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)propan-1-amine
CID 79905570
[5-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 102630436
2-methyl-1-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)propan-2-amine
CID 79906009
2-methyl-3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline
CID 79906014
5-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-4-methyl-1,3-thiazol-2-amine
CID 79905703
[2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-methylimidazol-4-yl]methanol
CID 79901182
1-[4-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)phenyl]ethanamine
CID 79923080
2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline
CID 79906285
5-methyl-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)aniline
CID 79905416

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)-1,2,4-triazol-4-yl]ethanamine?
The IUPAC name of 2-[3-methyl-5-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)-1,2,4-triazol-4-yl]ethanamine (CID 79905426) is 2-[3-methyl-5-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)-1,2,4-triazol-4-yl]ethanamine.
What is the SMILES notation for 2-[3-methyl-5-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)-1,2,4-triazol-4-yl]ethanamine?
The canonical SMILES for 2-[3-methyl-5-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)-1,2,4-triazol-4-yl]ethanamine is Cc1nnc(SC2CCOC3(CCC3)C2)n1CCN.
What is the InChIKey of 2-[3-methyl-5-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)-1,2,4-triazol-4-yl]ethanamine?
The InChIKey is BOKIZFPYGKKNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-10-15-16-12(17(10)7-6-14)19-11-3-8-18-13(9-11)4-2-5-13/h11H,2-9,14H2,1H3.
What are the key properties of 2-[3-methyl-5-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)-1,2,4-triazol-4-yl]ethanamine?
2-[3-methyl-5-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)-1,2,4-triazol-4-yl]ethanamine has a molecular weight of 282.41 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)-1,2,4-triazol-4-yl]ethanamine is sourced from PubChem (CID 79905426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).