2-(2-ethyl-5-hydroxycyclohexyl)-4-methyl-1,2,4-triazol-3-one

C11H19N3O2 — CID 165491894

IUPAC2-(2-ethyl-5-hydroxycyclohexyl)-4-methyl-1,2,4-triazol-3-one
SMILESCCC1CCC(O)CC1n1ncn(C)c1=O
InChIInChI=1S/C11H19N3O2/c1-3-8-4-5-9(15)6-10(8)14-11(16)13(2)7-12-14/h7-10,15H,3-6H2,1-2H3
InChIKeyPQTDRYNCBYCYFP-UHFFFAOYSA-N
MW225.29 g/mol
LogP0.69
Rot. Bonds2

About 2-(2-ethyl-5-hydroxycyclohexyl)-4-methyl-1,2,4-triazol-3-one

2-(2-ethyl-5-hydroxycyclohexyl)-4-methyl-1,2,4-triazol-3-one (PubChem CID 165491894) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-(2-ethyl-5-hydroxycyclohexyl)-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(2-ethyl-5-hydroxycyclohexyl)-4-methyl-1,2,4-triazol-3-one
PubChem CID165491894
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name2-(2-ethyl-5-hydroxycyclohexyl)-4-methyl-1,2,4-triazol-3-one
SMILESCCC1CCC(O)CC1n1ncn(C)c1=O
InChIInChI=1S/C11H19N3O2/c1-3-8-4-5-9(15)6-10(8)14-11(16)13(2)7-12-14/h7-10,15H,3-6H2,1-2H3
InChIKeyPQTDRYNCBYCYFP-UHFFFAOYSA-N
XLogP0.69
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-5-hydroxycyclohexyl)-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(2-ethyl-5-hydroxycyclohexyl)-4-methyl-1,2,4-triazol-3-one (CID 165491894) is 2-(2-ethyl-5-hydroxycyclohexyl)-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(2-ethyl-5-hydroxycyclohexyl)-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(2-ethyl-5-hydroxycyclohexyl)-4-methyl-1,2,4-triazol-3-one is CCC1CCC(O)CC1n1ncn(C)c1=O.
What is the InChIKey of 2-(2-ethyl-5-hydroxycyclohexyl)-4-methyl-1,2,4-triazol-3-one?
The InChIKey is PQTDRYNCBYCYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-3-8-4-5-9(15)6-10(8)14-11(16)13(2)7-12-14/h7-10,15H,3-6H2,1-2H3.
What are the key properties of 2-(2-ethyl-5-hydroxycyclohexyl)-4-methyl-1,2,4-triazol-3-one?
2-(2-ethyl-5-hydroxycyclohexyl)-4-methyl-1,2,4-triazol-3-one has a molecular weight of 225.29 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-5-hydroxycyclohexyl)-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 165491894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).