4-[(E)-anthracen-9-ylmethylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione

C26H18N6S — CID 6891772

IUPAC4-[(E)-anthracen-9-ylmethylideneamino]-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/c1c2ccccc2cc2ccccc12
InChIInChI=1S/C26H18N6S/c33-26-31-30-25(24-15-23(28-29-24)17-8-2-1-3-9-17)32(26)27-16-22-20-12-6-4-10-18(20)14-19-11-5-7-13-21(19)22/h1-16H,(H,28,29)(H,31,33)/b27-16+
InChIKeyWCLOWKRTLPNLSV-JVWAILMASA-N
MW446.54 g/mol
LogP6.19
Rot. Bonds4

About 4-[(E)-anthracen-9-ylmethylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione

4-[(E)-anthracen-9-ylmethylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 6891772) has the molecular formula C26H18N6S and a molecular weight of 446.54 g/mol. Its IUPAC name is 4-[(E)-anthracen-9-ylmethylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-anthracen-9-ylmethylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
PubChem CID6891772
Molecular FormulaC26H18N6S
Molecular Weight446.54 g/mol
Exact Mass446.13
IUPAC Name4-[(E)-anthracen-9-ylmethylideneamino]-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/c1c2ccccc2cc2ccccc12
InChIInChI=1S/C26H18N6S/c33-26-31-30-25(24-15-23(28-29-24)17-8-2-1-3-9-17)32(26)27-16-22-20-12-6-4-10-18(20)14-19-11-5-7-13-21(19)22/h1-16H,(H,28,29)(H,31,33)/b27-16+
InChIKeyWCLOWKRTLPNLSV-JVWAILMASA-N
XLogP6.19
TPSA74.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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)-anthracen-9-ylmethylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-anthracen-9-ylmethylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (CID 6891772) is 4-[(E)-anthracen-9-ylmethylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-anthracen-9-ylmethylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-anthracen-9-ylmethylideneamino]-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/c1c2ccccc2cc2ccccc12.
What is the InChIKey of 4-[(E)-anthracen-9-ylmethylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is WCLOWKRTLPNLSV-JVWAILMASA-N. The full InChI is InChI=1S/C26H18N6S/c33-26-31-30-25(24-15-23(28-29-24)17-8-2-1-3-9-17)32(26)27-16-22-20-12-6-4-10-18(20)14-19-11-5-7-13-21(19)22/h1-16H,(H,28,29)(H,31,33)/b27-16+.
What are the key properties of 4-[(E)-anthracen-9-ylmethylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
4-[(E)-anthracen-9-ylmethylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 446.54 g/mol, XLogP of 6.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-anthracen-9-ylmethylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6891772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).