2-[[benzyl(prop-2-enyl)amino]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione

C21H23N5S — CID 78857897

IUPAC2-[[benzyl(prop-2-enyl)amino]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
SMILESC=CCN(Cc1ccccc1)Cn1nc(-c2cccnc2)n(CC=C)c1=S
InChIInChI=1S/C21H23N5S/c1-3-13-24(16-18-9-6-5-7-10-18)17-26-21(27)25(14-4-2)20(23-26)19-11-8-12-22-15-19/h3-12,15H,1-2,13-14,16-17H2
InChIKeyKJWSRNVGAOUHDS-UHFFFAOYSA-N
MW377.52 g/mol
LogP4.31
Rot. Bonds9

About 2-[[benzyl(prop-2-enyl)amino]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione

2-[[benzyl(prop-2-enyl)amino]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione (PubChem CID 78857897) has the molecular formula C21H23N5S and a molecular weight of 377.52 g/mol. Its IUPAC name is 2-[[benzyl(prop-2-enyl)amino]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[benzyl(prop-2-enyl)amino]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
PubChem CID78857897
Molecular FormulaC21H23N5S
Molecular Weight377.52 g/mol
Exact Mass377.17
IUPAC Name2-[[benzyl(prop-2-enyl)amino]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
SMILESC=CCN(Cc1ccccc1)Cn1nc(-c2cccnc2)n(CC=C)c1=S
InChIInChI=1S/C21H23N5S/c1-3-13-24(16-18-9-6-5-7-10-18)17-26-21(27)25(14-4-2)20(23-26)19-11-8-12-22-15-19/h3-12,15H,1-2,13-14,16-17H2
InChIKeyKJWSRNVGAOUHDS-UHFFFAOYSA-N
XLogP4.31
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.52
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[[benzyl(prop-2-enyl)amino]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[benzyl(prop-2-enyl)amino]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione (CID 78857897) is 2-[[benzyl(prop-2-enyl)amino]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[benzyl(prop-2-enyl)amino]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[benzyl(prop-2-enyl)amino]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione is C=CCN(Cc1ccccc1)Cn1nc(-c2cccnc2)n(CC=C)c1=S.
What is the InChIKey of 2-[[benzyl(prop-2-enyl)amino]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The InChIKey is KJWSRNVGAOUHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5S/c1-3-13-24(16-18-9-6-5-7-10-18)17-26-21(27)25(14-4-2)20(23-26)19-11-8-12-22-15-19/h3-12,15H,1-2,13-14,16-17H2.
What are the key properties of 2-[[benzyl(prop-2-enyl)amino]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
2-[[benzyl(prop-2-enyl)amino]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione has a molecular weight of 377.52 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(prop-2-enyl)amino]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 78857897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).