4-[(E)-(3-methylphenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione

C19H16N6S — CID 6860791

IUPAC4-[(E)-(3-methylphenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(/C=N/n2c(-c3cc(-c4ccccc4)n[nH]3)n[nH]c2=S)c1
InChIInChI=1S/C19H16N6S/c1-13-6-5-7-14(10-13)12-20-25-18(23-24-19(25)26)17-11-16(21-22-17)15-8-3-2-4-9-15/h2-12H,1H3,(H,21,22)(H,24,26)/b20-12+
InChIKeyQLFQYEDTPKEPQK-UDWIEESQSA-N
MW360.45 g/mol
LogP4.19
Rot. Bonds4

About 4-[(E)-(3-methylphenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione

4-[(E)-(3-methylphenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 6860791) has the molecular formula C19H16N6S and a molecular weight of 360.45 g/mol. Its IUPAC name is 4-[(E)-(3-methylphenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3-methylphenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
PubChem CID6860791
Molecular FormulaC19H16N6S
Molecular Weight360.45 g/mol
Exact Mass360.12
IUPAC Name4-[(E)-(3-methylphenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(/C=N/n2c(-c3cc(-c4ccccc4)n[nH]3)n[nH]c2=S)c1
InChIInChI=1S/C19H16N6S/c1-13-6-5-7-14(10-13)12-20-25-18(23-24-19(25)26)17-11-16(21-22-17)15-8-3-2-4-9-15/h2-12H,1H3,(H,21,22)(H,24,26)/b20-12+
InChIKeyQLFQYEDTPKEPQK-UDWIEESQSA-N
XLogP4.19
TPSA74.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.19
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 4-[(E)-(3-methylphenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3-methylphenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (CID 6860791) is 4-[(E)-(3-methylphenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3-methylphenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3-methylphenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione is Cc1cccc(/C=N/n2c(-c3cc(-c4ccccc4)n[nH]3)n[nH]c2=S)c1.
What is the InChIKey of 4-[(E)-(3-methylphenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is QLFQYEDTPKEPQK-UDWIEESQSA-N. The full InChI is InChI=1S/C19H16N6S/c1-13-6-5-7-14(10-13)12-20-25-18(23-24-19(25)26)17-11-16(21-22-17)15-8-3-2-4-9-15/h2-12H,1H3,(H,21,22)(H,24,26)/b20-12+.
What are the key properties of 4-[(E)-(3-methylphenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(3-methylphenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 360.45 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-methylphenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6860791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).