4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione

C18H16N4OS — CID 135656354

IUPAC4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESC=CCc1cccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c1O
InChIInChI=1S/C18H16N4OS/c1-2-7-13-10-6-11-15(16(13)23)12-19-22-17(20-21-18(22)24)14-8-4-3-5-9-14/h2-6,8-12,23H,1,7H2,(H,21,24)/b19-12+
InChIKeyPEMIHEDWSNAPDD-XDHOZWIPSA-N
MW336.42 g/mol
LogP3.92
Rot. Bonds5

About 4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione

4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 135656354) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID135656354
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESC=CCc1cccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c1O
InChIInChI=1S/C18H16N4OS/c1-2-7-13-10-6-11-15(16(13)23)12-19-22-17(20-21-18(22)24)14-8-4-3-5-9-14/h2-6,8-12,23H,1,7H2,(H,21,24)/b19-12+
InChIKeyPEMIHEDWSNAPDD-XDHOZWIPSA-N
XLogP3.92
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 135656354) is 4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is C=CCc1cccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c1O.
What is the InChIKey of 4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is PEMIHEDWSNAPDD-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-2-7-13-10-6-11-15(16(13)23)12-19-22-17(20-21-18(22)24)14-8-4-3-5-9-14/h2-6,8-12,23H,1,7H2,(H,21,24)/b19-12+.
What are the key properties of 4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 336.42 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135656354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).