3-[4-(diethylamino)phenyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

C15H20N4S — CID 3804133

IUPAC3-[4-(diethylamino)phenyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2ccc(N(CC)CC)cc2)n[nH]c1=S
InChIInChI=1S/C15H20N4S/c1-4-11-19-14(16-17-15(19)20)12-7-9-13(10-8-12)18(5-2)6-3/h4,7-10H,1,5-6,11H2,2-3H3,(H,17,20)
InChIKeyRAGPQLCQEQJMOG-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.64
Rot. Bonds6

About 3-[4-(diethylamino)phenyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

3-[4-(diethylamino)phenyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 3804133) has the molecular formula C15H20N4S and a molecular weight of 288.42 g/mol. Its IUPAC name is 3-[4-(diethylamino)phenyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[4-(diethylamino)phenyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID3804133
Molecular FormulaC15H20N4S
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name3-[4-(diethylamino)phenyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2ccc(N(CC)CC)cc2)n[nH]c1=S
InChIInChI=1S/C15H20N4S/c1-4-11-19-14(16-17-15(19)20)12-7-9-13(10-8-12)18(5-2)6-3/h4,7-10H,1,5-6,11H2,2-3H3,(H,17,20)
InChIKeyRAGPQLCQEQJMOG-UHFFFAOYSA-N
XLogP3.64
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(diethylamino)phenyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[4-(diethylamino)phenyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 3804133) is 3-[4-(diethylamino)phenyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[4-(diethylamino)phenyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[4-(diethylamino)phenyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(-c2ccc(N(CC)CC)cc2)n[nH]c1=S.
What is the InChIKey of 3-[4-(diethylamino)phenyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is RAGPQLCQEQJMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S/c1-4-11-19-14(16-17-15(19)20)12-7-9-13(10-8-12)18(5-2)6-3/h4,7-10H,1,5-6,11H2,2-3H3,(H,17,20).
What are the key properties of 3-[4-(diethylamino)phenyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-[4-(diethylamino)phenyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 288.42 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)phenyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3804133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).