2-(5-hydroxy-2-propylcyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one

C13H23N3O2 — CID 165490680

IUPAC2-(5-hydroxy-2-propylcyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one
SMILESCCCC1CCC(O)CC1n1nc(C)n(C)c1=O
InChIInChI=1S/C13H23N3O2/c1-4-5-10-6-7-11(17)8-12(10)16-13(18)15(3)9(2)14-16/h10-12,17H,4-8H2,1-3H3
InChIKeyWJDBJVSPBLBVEX-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.39
Rot. Bonds3

About 2-(5-hydroxy-2-propylcyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one

2-(5-hydroxy-2-propylcyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one (PubChem CID 165490680) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-(5-hydroxy-2-propylcyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(5-hydroxy-2-propylcyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one
PubChem CID165490680
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name2-(5-hydroxy-2-propylcyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one
SMILESCCCC1CCC(O)CC1n1nc(C)n(C)c1=O
InChIInChI=1S/C13H23N3O2/c1-4-5-10-6-7-11(17)8-12(10)16-13(18)15(3)9(2)14-16/h10-12,17H,4-8H2,1-3H3
InChIKeyWJDBJVSPBLBVEX-UHFFFAOYSA-N
XLogP1.39
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-2-propylcyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(5-hydroxy-2-propylcyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one (CID 165490680) is 2-(5-hydroxy-2-propylcyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(5-hydroxy-2-propylcyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(5-hydroxy-2-propylcyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one is CCCC1CCC(O)CC1n1nc(C)n(C)c1=O.
What is the InChIKey of 2-(5-hydroxy-2-propylcyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one?
The InChIKey is WJDBJVSPBLBVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-4-5-10-6-7-11(17)8-12(10)16-13(18)15(3)9(2)14-16/h10-12,17H,4-8H2,1-3H3.
What are the key properties of 2-(5-hydroxy-2-propylcyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one?
2-(5-hydroxy-2-propylcyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one has a molecular weight of 253.35 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-2-propylcyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 165490680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).