3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,4-dihydro-1,2,4-triazol-5-one

C12H21N3O2 — CID 137017896

IUPAC3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCOC1(c2n[nH]c(=O)[nH]2)CCC(C)(C)CC1
InChIInChI=1S/C12H21N3O2/c1-4-17-12(9-13-10(16)15-14-9)7-5-11(2,3)6-8-12/h4-8H2,1-3H3,(H2,13,14,15,16)
InChIKeyJMYQRZRWULKTEL-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.93
Rot. Bonds3

About 3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,4-dihydro-1,2,4-triazol-5-one

3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137017896) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137017896
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCOC1(c2n[nH]c(=O)[nH]2)CCC(C)(C)CC1
InChIInChI=1S/C12H21N3O2/c1-4-17-12(9-13-10(16)15-14-9)7-5-11(2,3)6-8-12/h4-8H2,1-3H3,(H2,13,14,15,16)
InChIKeyJMYQRZRWULKTEL-UHFFFAOYSA-N
XLogP1.93
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-ethoxy-4,4-dimethylcyclohexyl)-4-ethyl-5-methyl-1H-pyrimidin-6-one
CID 136963802
2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 116782608
2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476925
[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 116779554
4-cyclopropyl-2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one
CID 136963776
2-(1-ethoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one
CID 116744917
4-amino-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one
CID 136960396
5-bromo-4-cyclopropyl-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one
CID 136964072
2-(1-ethoxycyclopentyl)-4-methyl-1H-pyrimidin-6-one
CID 136963559
2-(4-ethoxyoxan-4-yl)-1H-imidazole-5-carbaldehyde
CID 116782023
2-(1-ethoxycyclopentyl)-5-iodo-4-methyl-1H-pyrimidin-6-one
CID 136963871
2-[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 116742957

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 137017896) is 3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,4-dihydro-1,2,4-triazol-5-one is CCOC1(c2n[nH]c(=O)[nH]2)CCC(C)(C)CC1.
What is the InChIKey of 3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is JMYQRZRWULKTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-4-17-12(9-13-10(16)15-14-9)7-5-11(2,3)6-8-12/h4-8H2,1-3H3,(H2,13,14,15,16).
What are the key properties of 3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 239.32 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137017896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).