2-[5-hydroxy-2-(2-methylbutan-2-yl)cyclohexyl]-4-methyl-1,2,4-triazol-3-one

C14H25N3O2 — CID 165491655

IUPAC2-[5-hydroxy-2-(2-methylbutan-2-yl)cyclohexyl]-4-methyl-1,2,4-triazol-3-one
SMILESCCC(C)(C)C1CCC(O)CC1n1ncn(C)c1=O
InChIInChI=1S/C14H25N3O2/c1-5-14(2,3)11-7-6-10(18)8-12(11)17-13(19)16(4)9-15-17/h9-12,18H,5-8H2,1-4H3
InChIKeyJKKIDTBKSNOKQJ-UHFFFAOYSA-N
MW267.37 g/mol
LogP1.72
Rot. Bonds3

About 2-[5-hydroxy-2-(2-methylbutan-2-yl)cyclohexyl]-4-methyl-1,2,4-triazol-3-one

2-[5-hydroxy-2-(2-methylbutan-2-yl)cyclohexyl]-4-methyl-1,2,4-triazol-3-one (PubChem CID 165491655) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 2-[5-hydroxy-2-(2-methylbutan-2-yl)cyclohexyl]-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[5-hydroxy-2-(2-methylbutan-2-yl)cyclohexyl]-4-methyl-1,2,4-triazol-3-one
PubChem CID165491655
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name2-[5-hydroxy-2-(2-methylbutan-2-yl)cyclohexyl]-4-methyl-1,2,4-triazol-3-one
SMILESCCC(C)(C)C1CCC(O)CC1n1ncn(C)c1=O
InChIInChI=1S/C14H25N3O2/c1-5-14(2,3)11-7-6-10(18)8-12(11)17-13(19)16(4)9-15-17/h9-12,18H,5-8H2,1-4H3
InChIKeyJKKIDTBKSNOKQJ-UHFFFAOYSA-N
XLogP1.72
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 51.72
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-(2-methylbutan-2-yl)cyclohexyl]-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[5-hydroxy-2-(2-methylbutan-2-yl)cyclohexyl]-4-methyl-1,2,4-triazol-3-one (CID 165491655) is 2-[5-hydroxy-2-(2-methylbutan-2-yl)cyclohexyl]-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[5-hydroxy-2-(2-methylbutan-2-yl)cyclohexyl]-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[5-hydroxy-2-(2-methylbutan-2-yl)cyclohexyl]-4-methyl-1,2,4-triazol-3-one is CCC(C)(C)C1CCC(O)CC1n1ncn(C)c1=O.
What is the InChIKey of 2-[5-hydroxy-2-(2-methylbutan-2-yl)cyclohexyl]-4-methyl-1,2,4-triazol-3-one?
The InChIKey is JKKIDTBKSNOKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-5-14(2,3)11-7-6-10(18)8-12(11)17-13(19)16(4)9-15-17/h9-12,18H,5-8H2,1-4H3.
What are the key properties of 2-[5-hydroxy-2-(2-methylbutan-2-yl)cyclohexyl]-4-methyl-1,2,4-triazol-3-one?
2-[5-hydroxy-2-(2-methylbutan-2-yl)cyclohexyl]-4-methyl-1,2,4-triazol-3-one has a molecular weight of 267.37 g/mol, XLogP of 1.72, 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-(2-methylbutan-2-yl)cyclohexyl]-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 165491655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).