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

C16H13BrN4OS — CID 135630605

IUPAC4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)ccc2O)c1
InChIInChI=1S/C16H13BrN4OS/c1-10-3-2-4-11(7-10)15-19-20-16(23)21(15)18-9-12-8-13(17)5-6-14(12)22/h2-9,22H,1H3,(H,20,23)/b18-9+
InChIKeyJZCIEUVLXAOULV-GIJQJNRQSA-N
MW389.28 g/mol
LogP4.27
Rot. Bonds3

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

4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135630605) has the molecular formula C16H13BrN4OS and a molecular weight of 389.28 g/mol. Its IUPAC name is 4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID135630605
Molecular FormulaC16H13BrN4OS
Molecular Weight389.28 g/mol
Exact Mass388.00
IUPAC Name4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)ccc2O)c1
InChIInChI=1S/C16H13BrN4OS/c1-10-3-2-4-11(7-10)15-19-20-16(23)21(15)18-9-12-8-13(17)5-6-14(12)22/h2-9,22H,1H3,(H,20,23)/b18-9+
InChIKeyJZCIEUVLXAOULV-GIJQJNRQSA-N
XLogP4.27
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 54.27
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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Related Compounds

5-(5-Bromo-2-hydroxyphenyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 800737
4-bromo-2-(4-ethyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)phenol
CID 2917807
4-[(5-Bromo-2-methoxy-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 9559756
2,6-Dibromo-4-[(3-mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135444051
2-Bromo-4-[(3-mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135536560
2,4-Dibromo-6-[(3-mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-benzene-1,3-diol
CID 135536561
4-Bromo-2-(((3-cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)phenol
CID 135630339
1-[[(E)-(3-bromo-6-keto-cyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-phenethyl-thiourea
CID 135676314
3-(3-bromophenyl)-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135729480
2-[(3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135470822
2-[(3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-6-methyl-phenol
CID 135536434
4-Bromo-2-[(3-mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135536566

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 135630605) is 4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)ccc2O)c1.
What is the InChIKey of 4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is JZCIEUVLXAOULV-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H13BrN4OS/c1-10-3-2-4-11(7-10)15-19-20-16(23)21(15)18-9-12-8-13(17)5-6-14(12)22/h2-9,22H,1H3,(H,20,23)/b18-9+.
What are the key properties of 4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 389.28 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135630605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).