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

C16H14N4O2S — CID 135470813

IUPAC4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)ccc1O
InChIInChI=1S/C16H14N4O2S/c1-22-14-9-11(7-8-13(14)21)10-17-20-15(18-19-16(20)23)12-5-3-2-4-6-12/h2-10,21H,1H3,(H,19,23)/b17-10+
InChIKeyULUUPBXLBTXAFU-LICLKQGHSA-N
MW326.38 g/mol
LogP3.20
Rot. Bonds4

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

4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 135470813) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID135470813
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)ccc1O
InChIInChI=1S/C16H14N4O2S/c1-22-14-9-11(7-8-13(14)21)10-17-20-15(18-19-16(20)23)12-5-3-2-4-6-12/h2-10,21H,1H3,(H,19,23)/b17-10+
InChIKeyULUUPBXLBTXAFU-LICLKQGHSA-N
XLogP3.20
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 135470813) is 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is COc1cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)ccc1O.
What is the InChIKey of 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ULUUPBXLBTXAFU-LICLKQGHSA-N. The full InChI is InChI=1S/C16H14N4O2S/c1-22-14-9-11(7-8-13(14)21)10-17-20-15(18-19-16(20)23)12-5-3-2-4-6-12/h2-10,21H,1H3,(H,19,23)/b17-10+.
What are the key properties of 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 326.38 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135470813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).