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

C20H16N6S — CID 6891709

IUPAC4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/C=C/c1ccccc1
InChIInChI=1S/C20H16N6S/c27-20-25-24-19(18-14-17(22-23-18)16-11-5-2-6-12-16)26(20)21-13-7-10-15-8-3-1-4-9-15/h1-14H,(H,22,23)(H,25,27)/b10-7+,21-13+
InChIKeyNKSCAPIRAWUWPL-FPQBULDBSA-N
MW372.46 g/mol
LogP4.55
Rot. Bonds5

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

4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 6891709) has the molecular formula C20H16N6S and a molecular weight of 372.46 g/mol. Its IUPAC name is 4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
PubChem CID6891709
Molecular FormulaC20H16N6S
Molecular Weight372.46 g/mol
Exact Mass372.12
IUPAC Name4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/C=C/c1ccccc1
InChIInChI=1S/C20H16N6S/c27-20-25-24-19(18-14-17(22-23-18)16-11-5-2-6-12-16)26(20)21-13-7-10-15-8-3-1-4-9-15/h1-14H,(H,22,23)(H,25,27)/b10-7+,21-13+
InChIKeyNKSCAPIRAWUWPL-FPQBULDBSA-N
XLogP4.55
TPSA74.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 54.55
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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Related Compounds

4-{[(E)-(2-methylphenyl)methylidene]amino}-5-(5-phenyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
CID 6860708
4-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6866727
4-{[(1E,2Z)-2-chloro-3-phenylprop-2-en-1-ylidene]amino}-5-(5-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
CID 6869278
4-{[(1E,2E)-2-methyl-3-phenylprop-2-en-1-ylidene]amino}-5-(5-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
CID 6891884
3-(5-methyl-1H-pyrazol-3-yl)-4-[(2-nitrobenzylidene)amino]-1H-1,2,4-triazole-5-thione
CID 9690554
C20H15BrN6S
CID 17576722
5-(4-tert-butylphenyl)-4-{[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]amino}-4H-1,2,4-triazole-3-thiol
CID 5351093
3-(3-phenyl-1H-pyrazol-5-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6869836
4-{[(E)-(3-methylphenyl)methylidene]amino}-5-(5-phenyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
CID 6860791
4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6888818
3-(5-methyl-1H-pyrazol-3-yl)-4-[(3-nitrobenzylidene)amino]-1H-1,2,4-triazole-5-thione
CID 6890859
4-[(2,6-dichlorobenzylidene)amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 6891768

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (CID 6891709) is 4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/C=C/c1ccccc1.
What is the InChIKey of 4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NKSCAPIRAWUWPL-FPQBULDBSA-N. The full InChI is InChI=1S/C20H16N6S/c27-20-25-24-19(18-14-17(22-23-18)16-11-5-2-6-12-16)26(20)21-13-7-10-15-8-3-1-4-9-15/h1-14H,(H,22,23)(H,25,27)/b10-7+,21-13+.
What are the key properties of 4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 372.46 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6891709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).