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

C16H12Br2N4OS — CID 135630644

IUPAC4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)cc(Br)c2O)c1
InChIInChI=1S/C16H12Br2N4OS/c1-9-3-2-4-10(5-9)15-20-21-16(24)22(15)19-8-11-6-12(17)7-13(18)14(11)23/h2-8,23H,1H3,(H,21,24)/b19-8+
InChIKeyIQSRJWLYFOYWJY-UFWORHAWSA-N
MW468.17 g/mol
LogP5.03
Rot. Bonds3

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

4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135630644) has the molecular formula C16H12Br2N4OS and a molecular weight of 468.17 g/mol. Its IUPAC name is 4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID135630644
Molecular FormulaC16H12Br2N4OS
Molecular Weight468.17 g/mol
Exact Mass465.91
IUPAC Name4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)cc(Br)c2O)c1
InChIInChI=1S/C16H12Br2N4OS/c1-9-3-2-4-10(5-9)15-20-21-16(24)22(15)19-8-11-6-12(17)7-13(18)14(11)23/h2-8,23H,1H3,(H,21,24)/b19-8+
InChIKeyIQSRJWLYFOYWJY-UFWORHAWSA-N
XLogP5.03
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.17
LogP ≤ 55.03
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 135630644) is 4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)cc(Br)c2O)c1.
What is the InChIKey of 4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is IQSRJWLYFOYWJY-UFWORHAWSA-N. The full InChI is InChI=1S/C16H12Br2N4OS/c1-9-3-2-4-10(5-9)15-20-21-16(24)22(15)19-8-11-6-12(17)7-13(18)14(11)23/h2-8,23H,1H3,(H,21,24)/b19-8+.
What are the key properties of 4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 468.17 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135630644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).