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

C9H15N3O — CID 126953783

IUPAC3-cyclohexyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(C2CCCCC2)n[nH]c1=O
InChIInChI=1S/C9H15N3O/c1-12-8(10-11-9(12)13)7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H,11,13)
InChIKeyVDDFLGWLYBPSHT-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.16
Rot. Bonds1

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

3-cyclohexyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 126953783) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 3-cyclohexyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-cyclohexyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID126953783
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name3-cyclohexyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(C2CCCCC2)n[nH]c1=O
InChIInChI=1S/C9H15N3O/c1-12-8(10-11-9(12)13)7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H,11,13)
InChIKeyVDDFLGWLYBPSHT-UHFFFAOYSA-N
XLogP1.16
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 ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-cyclohexyl-4-methyl-1H-1,2,4-triazol-5-one (CID 126953783) is 3-cyclohexyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-cyclohexyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-cyclohexyl-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(C2CCCCC2)n[nH]c1=O.
What is the InChIKey of 3-cyclohexyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is VDDFLGWLYBPSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-12-8(10-11-9(12)13)7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H,11,13).
What are the key properties of 3-cyclohexyl-4-methyl-1H-1,2,4-triazol-5-one?
3-cyclohexyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 181.24 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 126953783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).