2-[2-cyclohexyl-2-(methylamino)ethyl]-4-methyl-1,2,4-triazol-3-one

C12H22N4O — CID 104748111

IUPAC2-[2-cyclohexyl-2-(methylamino)ethyl]-4-methyl-1,2,4-triazol-3-one
SMILESCNC(Cn1ncn(C)c1=O)C1CCCCC1
InChIInChI=1S/C12H22N4O/c1-13-11(10-6-4-3-5-7-10)8-16-12(17)15(2)9-14-16/h9-11,13H,3-8H2,1-2H3
InChIKeyNVEDJINJFJTMRR-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.75
Rot. Bonds4

About 2-[2-cyclohexyl-2-(methylamino)ethyl]-4-methyl-1,2,4-triazol-3-one

2-[2-cyclohexyl-2-(methylamino)ethyl]-4-methyl-1,2,4-triazol-3-one (PubChem CID 104748111) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-[2-cyclohexyl-2-(methylamino)ethyl]-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-cyclohexyl-2-(methylamino)ethyl]-4-methyl-1,2,4-triazol-3-one
PubChem CID104748111
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name2-[2-cyclohexyl-2-(methylamino)ethyl]-4-methyl-1,2,4-triazol-3-one
SMILESCNC(Cn1ncn(C)c1=O)C1CCCCC1
InChIInChI=1S/C12H22N4O/c1-13-11(10-6-4-3-5-7-10)8-16-12(17)15(2)9-14-16/h9-11,13H,3-8H2,1-2H3
InChIKeyNVEDJINJFJTMRR-UHFFFAOYSA-N
XLogP0.75
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclohexyl-2-(methylamino)ethyl]-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-cyclohexyl-2-(methylamino)ethyl]-4-methyl-1,2,4-triazol-3-one (CID 104748111) is 2-[2-cyclohexyl-2-(methylamino)ethyl]-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-cyclohexyl-2-(methylamino)ethyl]-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-cyclohexyl-2-(methylamino)ethyl]-4-methyl-1,2,4-triazol-3-one is CNC(Cn1ncn(C)c1=O)C1CCCCC1.
What is the InChIKey of 2-[2-cyclohexyl-2-(methylamino)ethyl]-4-methyl-1,2,4-triazol-3-one?
The InChIKey is NVEDJINJFJTMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-13-11(10-6-4-3-5-7-10)8-16-12(17)15(2)9-14-16/h9-11,13H,3-8H2,1-2H3.
What are the key properties of 2-[2-cyclohexyl-2-(methylamino)ethyl]-4-methyl-1,2,4-triazol-3-one?
2-[2-cyclohexyl-2-(methylamino)ethyl]-4-methyl-1,2,4-triazol-3-one has a molecular weight of 238.33 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclohexyl-2-(methylamino)ethyl]-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 104748111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).