4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione

C16H16N6S — CID 6891884

IUPAC4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(/C=N/n1c(-c2cc(C)[nH]n2)n[nH]c1=S)=C\c1ccccc1
InChIInChI=1S/C16H16N6S/c1-11(8-13-6-4-3-5-7-13)10-17-22-15(20-21-16(22)23)14-9-12(2)18-19-14/h3-10H,1-2H3,(H,18,19)(H,21,23)/b11-8+,17-10+
InChIKeyCSRRLOZTJJYBPL-VFOYLBQGSA-N
MW324.41 g/mol
LogP3.58
Rot. Bonds4

About 4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione

4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 6891884) has the molecular formula C16H16N6S and a molecular weight of 324.41 g/mol. Its IUPAC name is 4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID6891884
Molecular FormulaC16H16N6S
Molecular Weight324.41 g/mol
Exact Mass324.12
IUPAC Name4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(/C=N/n1c(-c2cc(C)[nH]n2)n[nH]c1=S)=C\c1ccccc1
InChIInChI=1S/C16H16N6S/c1-11(8-13-6-4-3-5-7-13)10-17-22-15(20-21-16(22)23)14-9-12(2)18-19-14/h3-10H,1-2H3,(H,18,19)(H,21,23)/b11-8+,17-10+
InChIKeyCSRRLOZTJJYBPL-VFOYLBQGSA-N
XLogP3.58
TPSA74.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione (CID 6891884) is 4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione is CC(/C=N/n1c(-c2cc(C)[nH]n2)n[nH]c1=S)=C\c1ccccc1.
What is the InChIKey of 4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CSRRLOZTJJYBPL-VFOYLBQGSA-N. The full InChI is InChI=1S/C16H16N6S/c1-11(8-13-6-4-3-5-7-13)10-17-22-15(20-21-16(22)23)14-9-12(2)18-19-14/h3-10H,1-2H3,(H,18,19)(H,21,23)/b11-8+,17-10+.
What are the key properties of 4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 324.41 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6891884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).