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

C15H14N6S — CID 6866073

IUPAC3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2/N=C/C=C/c2ccccc2)n[nH]1
InChIInChI=1S/C15H14N6S/c1-11-10-13(18-17-11)14-19-20-15(22)21(14)16-9-5-8-12-6-3-2-4-7-12/h2-10H,1H3,(H,17,18)(H,20,22)/b8-5+,16-9+
InChIKeySAGUFNOYZLINCE-ZCPHBQKFSA-N
MW310.39 g/mol
LogP3.19
Rot. Bonds4

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

3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione (PubChem CID 6866073) has the molecular formula C15H14N6S and a molecular weight of 310.39 g/mol. Its IUPAC name is 3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
PubChem CID6866073
Molecular FormulaC15H14N6S
Molecular Weight310.39 g/mol
Exact Mass310.10
IUPAC Name3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2/N=C/C=C/c2ccccc2)n[nH]1
InChIInChI=1S/C15H14N6S/c1-11-10-13(18-17-11)14-19-20-15(22)21(14)16-9-5-8-12-6-3-2-4-7-12/h2-10H,1H3,(H,17,18)(H,20,22)/b8-5+,16-9+
InChIKeySAGUFNOYZLINCE-ZCPHBQKFSA-N
XLogP3.19
TPSA74.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.19
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione (CID 6866073) is 3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is Cc1cc(-c2n[nH]c(=S)n2/N=C/C=C/c2ccccc2)n[nH]1.
What is the InChIKey of 3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is SAGUFNOYZLINCE-ZCPHBQKFSA-N. The full InChI is InChI=1S/C15H14N6S/c1-11-10-13(18-17-11)14-19-20-15(22)21(14)16-9-5-8-12-6-3-2-4-7-12/h2-10H,1H3,(H,17,18)(H,20,22)/b8-5+,16-9+.
What are the key properties of 3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 310.39 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6866073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).