4-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-one

C9H15N3O — CID 126953654

IUPAC4-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1C1CCCCC1
InChIInChI=1S/C9H15N3O/c1-7-10-11-9(13)12(7)8-5-3-2-4-6-8/h8H,2-6H2,1H3,(H,11,13)
InChIKeyJLTNMQBVJAIABG-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.39
Rot. Bonds1

About 4-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-one

4-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-one (PubChem CID 126953654) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 4-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-one
PubChem CID126953654
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name4-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1C1CCCCC1
InChIInChI=1S/C9H15N3O/c1-7-10-11-9(13)12(7)8-5-3-2-4-6-8/h8H,2-6H2,1H3,(H,11,13)
InChIKeyJLTNMQBVJAIABG-UHFFFAOYSA-N
XLogP1.39
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyclohexyl-1,3-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953658
4-Cyclohexyl-5-ethyl-2-methyl-1,2,4-triazol-3-one
CID 172450434
4-cyclopentyl-3-methyl-1H-1,2,4-triazol-5-one
CID 386151
3-methyl-4-[6-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)hexyl]-1H-1,2,4-triazol-5-one
CID 71593915
3-[(1S)-1-(cyclohexylamino)ethyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 164637395
4-cyclohexyl-3-(fluoromethyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953625
4-cyclopentyl-3-(fluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953626
5-(2-aminoethyl)-4-cyclohexyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50948622
3-Ethyl-4-isopropyl-1H-1,2,4-triazol-5(4H)-one
CID 45095976
3-methyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 59693672
3-methyl-4-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one
CID 68316635
4-butyl-3-methyl-1H-1,2,4-triazol-5-one
CID 86249474

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-one (CID 126953654) is 4-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-one is Cc1n[nH]c(=O)n1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is JLTNMQBVJAIABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-7-10-11-9(13)12(7)8-5-3-2-4-6-8/h8H,2-6H2,1H3,(H,11,13).
What are the key properties of 4-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-one?
4-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 181.24 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 126953654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).