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

C12H21N3O — CID 167442617

IUPAC5-butyl-2-cyclohexyl-4H-1,2,4-triazol-3-one
SMILESCCCCc1nn(C2CCCCC2)c(=O)[nH]1
InChIInChI=1S/C12H21N3O/c1-2-3-9-11-13-12(16)15(14-11)10-7-5-4-6-8-10/h10H,2-9H2,1H3,(H,13,14,16)
InChIKeyHLIMNAINBRYUPR-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.42
Rot. Bonds4

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

5-butyl-2-cyclohexyl-4H-1,2,4-triazol-3-one (PubChem CID 167442617) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 5-butyl-2-cyclohexyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-butyl-2-cyclohexyl-4H-1,2,4-triazol-3-one
PubChem CID167442617
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name5-butyl-2-cyclohexyl-4H-1,2,4-triazol-3-one
SMILESCCCCc1nn(C2CCCCC2)c(=O)[nH]1
InChIInChI=1S/C12H21N3O/c1-2-3-9-11-13-12(16)15(14-11)10-7-5-4-6-8-10/h10H,2-9H2,1H3,(H,13,14,16)
InChIKeyHLIMNAINBRYUPR-UHFFFAOYSA-N
XLogP2.42
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-cyclohexyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-butyl-2-cyclohexyl-4H-1,2,4-triazol-3-one (CID 167442617) is 5-butyl-2-cyclohexyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-butyl-2-cyclohexyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-butyl-2-cyclohexyl-4H-1,2,4-triazol-3-one is CCCCc1nn(C2CCCCC2)c(=O)[nH]1.
What is the InChIKey of 5-butyl-2-cyclohexyl-4H-1,2,4-triazol-3-one?
The InChIKey is HLIMNAINBRYUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-2-3-9-11-13-12(16)15(14-11)10-7-5-4-6-8-10/h10H,2-9H2,1H3,(H,13,14,16).
What are the key properties of 5-butyl-2-cyclohexyl-4H-1,2,4-triazol-3-one?
5-butyl-2-cyclohexyl-4H-1,2,4-triazol-3-one has a molecular weight of 223.32 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-cyclohexyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 167442617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).