3-phenyl-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

C11H11N3S — CID 658860

IUPAC3-phenyl-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C11H11N3S/c1-2-8-14-10(12-13-11(14)15)9-6-4-3-5-7-9/h2-7H,1,8H2,(H,13,15)
InChIKeyZLSZMYUZPQLFCY-UHFFFAOYSA-N
MW217.30 g/mol
LogP2.79
Rot. Bonds3

About 3-phenyl-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

3-phenyl-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 658860) has the molecular formula C11H11N3S and a molecular weight of 217.30 g/mol. Its IUPAC name is 3-phenyl-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-phenyl-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID658860
Molecular FormulaC11H11N3S
Molecular Weight217.30 g/mol
Exact Mass217.07
IUPAC Name3-phenyl-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C11H11N3S/c1-2-8-14-10(12-13-11(14)15)9-6-4-3-5-7-9/h2-7H,1,8H2,(H,13,15)
InChIKeyZLSZMYUZPQLFCY-UHFFFAOYSA-N
XLogP2.79
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.30
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-phenyl-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 658860) is 3-phenyl-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-phenyl-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-phenyl-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(-c2ccccc2)n[nH]c1=S.
What is the InChIKey of 3-phenyl-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZLSZMYUZPQLFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3S/c1-2-8-14-10(12-13-11(14)15)9-6-4-3-5-7-9/h2-7H,1,8H2,(H,13,15).
What are the key properties of 3-phenyl-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-phenyl-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 217.30 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 658860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).