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

C12H21N3O2 — CID 165498169

IUPAC2-(2-ethyl-5-hydroxycyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one
SMILESCCC1CCC(O)CC1n1nc(C)n(C)c1=O
InChIInChI=1S/C12H21N3O2/c1-4-9-5-6-10(16)7-11(9)15-12(17)14(3)8(2)13-15/h9-11,16H,4-7H2,1-3H3
InChIKeyJHWAYSLTPIRCAQ-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.00
Rot. Bonds2

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

2-(2-ethyl-5-hydroxycyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one (PubChem CID 165498169) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-(2-ethyl-5-hydroxycyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(2-ethyl-5-hydroxycyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one
PubChem CID165498169
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name2-(2-ethyl-5-hydroxycyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one
SMILESCCC1CCC(O)CC1n1nc(C)n(C)c1=O
InChIInChI=1S/C12H21N3O2/c1-4-9-5-6-10(16)7-11(9)15-12(17)14(3)8(2)13-15/h9-11,16H,4-7H2,1-3H3
InChIKeyJHWAYSLTPIRCAQ-UHFFFAOYSA-N
XLogP1.00
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2-ethyl-5-hydroxycyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-5-hydroxycyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(2-ethyl-5-hydroxycyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one (CID 165498169) is 2-(2-ethyl-5-hydroxycyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(2-ethyl-5-hydroxycyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(2-ethyl-5-hydroxycyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one is CCC1CCC(O)CC1n1nc(C)n(C)c1=O.
What is the InChIKey of 2-(2-ethyl-5-hydroxycyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one?
The InChIKey is JHWAYSLTPIRCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-4-9-5-6-10(16)7-11(9)15-12(17)14(3)8(2)13-15/h9-11,16H,4-7H2,1-3H3.
What are the key properties of 2-(2-ethyl-5-hydroxycyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one?
2-(2-ethyl-5-hydroxycyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one has a molecular weight of 239.32 g/mol, XLogP of 1.00, 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)-4,5-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 165498169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).