3-(2-amino-5-propylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

C13H24N4OS — CID 64631966

IUPAC3-(2-amino-5-propylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCCC1CCC(N)C(Sc2n[nH]c(=O)n2CC)C1
InChIInChI=1S/C13H24N4OS/c1-3-5-9-6-7-10(14)11(8-9)19-13-16-15-12(18)17(13)4-2/h9-11H,3-8,14H2,1-2H3,(H,15,18)
InChIKeyZLXYMGGDBIVSEE-UHFFFAOYSA-N
MW284.43 g/mol
LogP1.98
Rot. Bonds5

About 3-(2-amino-5-propylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

3-(2-amino-5-propylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 64631966) has the molecular formula C13H24N4OS and a molecular weight of 284.43 g/mol. Its IUPAC name is 3-(2-amino-5-propylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-amino-5-propylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID64631966
Molecular FormulaC13H24N4OS
Molecular Weight284.43 g/mol
Exact Mass284.17
IUPAC Name3-(2-amino-5-propylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCCC1CCC(N)C(Sc2n[nH]c(=O)n2CC)C1
InChIInChI=1S/C13H24N4OS/c1-3-5-9-6-7-10(14)11(8-9)19-13-16-15-12(18)17(13)4-2/h9-11H,3-8,14H2,1-2H3,(H,15,18)
InChIKeyZLXYMGGDBIVSEE-UHFFFAOYSA-N
XLogP1.98
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-propylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-amino-5-propylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 64631966) is 3-(2-amino-5-propylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-amino-5-propylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-amino-5-propylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCCC1CCC(N)C(Sc2n[nH]c(=O)n2CC)C1.
What is the InChIKey of 3-(2-amino-5-propylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is ZLXYMGGDBIVSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4OS/c1-3-5-9-6-7-10(14)11(8-9)19-13-16-15-12(18)17(13)4-2/h9-11H,3-8,14H2,1-2H3,(H,15,18).
What are the key properties of 3-(2-amino-5-propylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-(2-amino-5-propylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 284.43 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-propylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 64631966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).