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

C16H14N4OS — CID 135603313

IUPAC4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(O)cc2)c1
InChIInChI=1S/C16H14N4OS/c1-11-3-2-4-13(9-11)15-18-19-16(22)20(15)17-10-12-5-7-14(21)8-6-12/h2-10,21H,1H3,(H,19,22)/b17-10+
InChIKeyXHBYEDSGLRZRBV-LICLKQGHSA-N
MW310.38 g/mol
LogP3.50
Rot. Bonds3

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

4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135603313) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID135603313
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(O)cc2)c1
InChIInChI=1S/C16H14N4OS/c1-11-3-2-4-13(9-11)15-18-19-16(22)20(15)17-10-12-5-7-14(21)8-6-12/h2-10,21H,1H3,(H,19,22)/b17-10+
InChIKeyXHBYEDSGLRZRBV-LICLKQGHSA-N
XLogP3.50
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 135603313) is 4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(O)cc2)c1.
What is the InChIKey of 4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XHBYEDSGLRZRBV-LICLKQGHSA-N. The full InChI is InChI=1S/C16H14N4OS/c1-11-3-2-4-13(9-11)15-18-19-16(22)20(15)17-10-12-5-7-14(21)8-6-12/h2-10,21H,1H3,(H,19,22)/b17-10+.
What are the key properties of 4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 310.38 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135603313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).