3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)-1H-1,2,4-triazol-5-amine

C10H16N4O2S — CID 79906433

IUPAC3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SC2CCOC3(CCOC3)C2)n[nH]1
InChIInChI=1S/C10H16N4O2S/c11-8-12-9(14-13-8)17-7-1-3-16-10(5-7)2-4-15-6-10/h7H,1-6H2,(H3,11,12,13,14)
InChIKeyGVFKOMDBVJYJAQ-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.82
Rot. Bonds2

About 3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)-1H-1,2,4-triazol-5-amine

3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)-1H-1,2,4-triazol-5-amine (PubChem CID 79906433) has the molecular formula C10H16N4O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)-1H-1,2,4-triazol-5-amine
PubChem CID79906433
Molecular FormulaC10H16N4O2S
Molecular Weight256.33 g/mol
Exact Mass256.10
IUPAC Name3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SC2CCOC3(CCOC3)C2)n[nH]1
InChIInChI=1S/C10H16N4O2S/c11-8-12-9(14-13-8)17-7-1-3-16-10(5-7)2-4-15-6-10/h7H,1-6H2,(H3,11,12,13,14)
InChIKeyGVFKOMDBVJYJAQ-UHFFFAOYSA-N
XLogP0.82
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)pyrimidine-4,6-diamine
CID 79905350
5-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-4-methyl-1,3-thiazol-2-amine
CID 79905703
6-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)pyridin-3-amine
CID 79905560
9-methyl-2,6-dioxaspiro[4.5]decane
CID 177019737
[5-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 102630436
[3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)phenyl]methanol
CID 79922433
4-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-fluoroaniline
CID 79906293
2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-5-methylaniline
CID 79906435
4-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)phenol
CID 79911996
(5S,9S)-2,6-dioxaspiro[4.5]decan-9-ol
CID 95335760
3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)propanoic acid
CID 79905063
2-(2,6-dioxaspiro[4.5]decan-9-yl)-3-methyl-1,2,3,4-tetrahydroquinoline
CID 106780788

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)-1H-1,2,4-triazol-5-amine (CID 79906433) is 3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)-1H-1,2,4-triazol-5-amine is Nc1nc(SC2CCOC3(CCOC3)C2)n[nH]1.
What is the InChIKey of 3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is GVFKOMDBVJYJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S/c11-8-12-9(14-13-8)17-7-1-3-16-10(5-7)2-4-15-6-10/h7H,1-6H2,(H3,11,12,13,14).
What are the key properties of 3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)-1H-1,2,4-triazol-5-amine?
3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 256.33 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 79906433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).