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

C12H13N3O — CID 50975945

IUPAC3-benzyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one
SMILESC=CCn1c(Cc2ccccc2)n[nH]c1=O
InChIInChI=1S/C12H13N3O/c1-2-8-15-11(13-14-12(15)16)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,14,16)
InChIKeyXXZANWOBMGMONF-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.35
Rot. Bonds4

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

3-benzyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one (PubChem CID 50975945) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 3-benzyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-benzyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one
PubChem CID50975945
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name3-benzyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one
SMILESC=CCn1c(Cc2ccccc2)n[nH]c1=O
InChIInChI=1S/C12H13N3O/c1-2-8-15-11(13-14-12(15)16)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,14,16)
InChIKeyXXZANWOBMGMONF-UHFFFAOYSA-N
XLogP1.35
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.35
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-benzyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-benzyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one (CID 50975945) is 3-benzyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-benzyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-benzyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one is C=CCn1c(Cc2ccccc2)n[nH]c1=O.
What is the InChIKey of 3-benzyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one?
The InChIKey is XXZANWOBMGMONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-2-8-15-11(13-14-12(15)16)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,14,16).
What are the key properties of 3-benzyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one?
3-benzyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one has a molecular weight of 215.26 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50975945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).