3-(4-tert-butylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

C15H19N3S — CID 695154

IUPAC3-(4-tert-butylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2ccc(C(C)(C)C)cc2)n[nH]c1=S
InChIInChI=1S/C15H19N3S/c1-5-10-18-13(16-17-14(18)19)11-6-8-12(9-7-11)15(2,3)4/h5-9H,1,10H2,2-4H3,(H,17,19)
InChIKeyDWHZDECQMUUDJV-UHFFFAOYSA-N
MW273.40 g/mol
LogP4.09
Rot. Bonds3

About 3-(4-tert-butylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

3-(4-tert-butylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 695154) has the molecular formula C15H19N3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID695154
Molecular FormulaC15H19N3S
Molecular Weight273.40 g/mol
Exact Mass273.13
IUPAC Name3-(4-tert-butylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2ccc(C(C)(C)C)cc2)n[nH]c1=S
InChIInChI=1S/C15H19N3S/c1-5-10-18-13(16-17-14(18)19)11-6-8-12(9-7-11)15(2,3)4/h5-9H,1,10H2,2-4H3,(H,17,19)
InChIKeyDWHZDECQMUUDJV-UHFFFAOYSA-N
XLogP4.09
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 54.09
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-(4-tert-butylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-tert-butylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 695154) is 3-(4-tert-butylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-tert-butylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-tert-butylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(-c2ccc(C(C)(C)C)cc2)n[nH]c1=S.
What is the InChIKey of 3-(4-tert-butylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is DWHZDECQMUUDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c1-5-10-18-13(16-17-14(18)19)11-6-8-12(9-7-11)15(2,3)4/h5-9H,1,10H2,2-4H3,(H,17,19).
What are the key properties of 3-(4-tert-butylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-(4-tert-butylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 273.40 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 695154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).