3-(2-amino-5-ethylcyclohexyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one

C13H22N4OS — CID 64632168

IUPAC3-(2-amino-5-ethylcyclohexyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCCC1CCC(N)C(Sc2n[nH]c(=O)n2C2CC2)C1
InChIInChI=1S/C13H22N4OS/c1-2-8-3-6-10(14)11(7-8)19-13-16-15-12(18)17(13)9-4-5-9/h8-11H,2-7,14H2,1H3,(H,15,18)
InChIKeyQAUBTHLQJYGWGI-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.90
Rot. Bonds4

About 3-(2-amino-5-ethylcyclohexyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one

3-(2-amino-5-ethylcyclohexyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 64632168) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 3-(2-amino-5-ethylcyclohexyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-amino-5-ethylcyclohexyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID64632168
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name3-(2-amino-5-ethylcyclohexyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCCC1CCC(N)C(Sc2n[nH]c(=O)n2C2CC2)C1
InChIInChI=1S/C13H22N4OS/c1-2-8-3-6-10(14)11(7-8)19-13-16-15-12(18)17(13)9-4-5-9/h8-11H,2-7,14H2,1H3,(H,15,18)
InChIKeyQAUBTHLQJYGWGI-UHFFFAOYSA-N
XLogP1.90
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.90
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-ethylcyclohexyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-amino-5-ethylcyclohexyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 64632168) is 3-(2-amino-5-ethylcyclohexyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-amino-5-ethylcyclohexyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-amino-5-ethylcyclohexyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is CCC1CCC(N)C(Sc2n[nH]c(=O)n2C2CC2)C1.
What is the InChIKey of 3-(2-amino-5-ethylcyclohexyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is QAUBTHLQJYGWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-2-8-3-6-10(14)11(7-8)19-13-16-15-12(18)17(13)9-4-5-9/h8-11H,2-7,14H2,1H3,(H,15,18).
What are the key properties of 3-(2-amino-5-ethylcyclohexyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-(2-amino-5-ethylcyclohexyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 282.41 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-ethylcyclohexyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 64632168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).