3-cyclohexyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one

C11H17N3O — CID 50980035

IUPAC3-cyclohexyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one
SMILESC=CCn1c(C2CCCCC2)n[nH]c1=O
InChIInChI=1S/C11H17N3O/c1-2-8-14-10(12-13-11(14)15)9-6-4-3-5-7-9/h2,9H,1,3-8H2,(H,13,15)
InChIKeySATOVXSOPKFHSI-UHFFFAOYSA-N
MW207.28 g/mol
LogP1.81
Rot. Bonds3

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

3-cyclohexyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one (PubChem CID 50980035) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 3-cyclohexyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-cyclohexyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one
PubChem CID50980035
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name3-cyclohexyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one
SMILESC=CCn1c(C2CCCCC2)n[nH]c1=O
InChIInChI=1S/C11H17N3O/c1-2-8-14-10(12-13-11(14)15)9-6-4-3-5-7-9/h2,9H,1,3-8H2,(H,13,15)
InChIKeySATOVXSOPKFHSI-UHFFFAOYSA-N
XLogP1.81
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-cyclohexyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one (CID 50980035) is 3-cyclohexyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-cyclohexyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-cyclohexyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one is C=CCn1c(C2CCCCC2)n[nH]c1=O.
What is the InChIKey of 3-cyclohexyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one?
The InChIKey is SATOVXSOPKFHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-2-8-14-10(12-13-11(14)15)9-6-4-3-5-7-9/h2,9H,1,3-8H2,(H,13,15).
What are the key properties of 3-cyclohexyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one?
3-cyclohexyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one has a molecular weight of 207.28 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50980035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).