2-(cyclohexylmethyl)-5-methoxy-4-methyl-1,2,4-triazol-3-one

C11H19N3O2 — CID 167867362

IUPAC2-(cyclohexylmethyl)-5-methoxy-4-methyl-1,2,4-triazol-3-one
SMILESCOc1nn(CC2CCCCC2)c(=O)n1C
InChIInChI=1S/C11H19N3O2/c1-13-10(16-2)12-14(11(13)15)8-9-6-4-3-5-7-9/h9H,3-8H2,1-2H3
InChIKeyCXYBUKKGBKPMMO-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.17
Rot. Bonds3

About 2-(cyclohexylmethyl)-5-methoxy-4-methyl-1,2,4-triazol-3-one

2-(cyclohexylmethyl)-5-methoxy-4-methyl-1,2,4-triazol-3-one (PubChem CID 167867362) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-5-methoxy-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-5-methoxy-4-methyl-1,2,4-triazol-3-one
PubChem CID167867362
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name2-(cyclohexylmethyl)-5-methoxy-4-methyl-1,2,4-triazol-3-one
SMILESCOc1nn(CC2CCCCC2)c(=O)n1C
InChIInChI=1S/C11H19N3O2/c1-13-10(16-2)12-14(11(13)15)8-9-6-4-3-5-7-9/h9H,3-8H2,1-2H3
InChIKeyCXYBUKKGBKPMMO-UHFFFAOYSA-N
XLogP1.17
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(Cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one
CID 127797786
2-Heptyl-5-methoxy-4-methyl-1,2,4-triazol-3-one
CID 132137501
2-Decyl-5-methoxy-4-methyl-1,2,4-triazol-3-one
CID 141395233
5-Bromo-2-(cyclohexylmethyl)-4-methyl-1,2,4-triazol-3-one
CID 156847353
2-(Cyclohexylmethyl)-4-methyl-1,2,4-triazol-3-one
CID 104046739
2-(2-Ethylhexyl)-4-methyl-1,2,4-triazol-3-one
CID 104626133
2-(Cyclohexylmethyl)-4-methyl-5-(methylamino)-1,2,4-triazol-3-one
CID 156847460

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-5-methoxy-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(cyclohexylmethyl)-5-methoxy-4-methyl-1,2,4-triazol-3-one (CID 167867362) is 2-(cyclohexylmethyl)-5-methoxy-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(cyclohexylmethyl)-5-methoxy-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(cyclohexylmethyl)-5-methoxy-4-methyl-1,2,4-triazol-3-one is COc1nn(CC2CCCCC2)c(=O)n1C.
What is the InChIKey of 2-(cyclohexylmethyl)-5-methoxy-4-methyl-1,2,4-triazol-3-one?
The InChIKey is CXYBUKKGBKPMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-13-10(16-2)12-14(11(13)15)8-9-6-4-3-5-7-9/h9H,3-8H2,1-2H3.
What are the key properties of 2-(cyclohexylmethyl)-5-methoxy-4-methyl-1,2,4-triazol-3-one?
2-(cyclohexylmethyl)-5-methoxy-4-methyl-1,2,4-triazol-3-one has a molecular weight of 225.29 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-5-methoxy-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 167867362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).