3-(2-hydroxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione

C15H13N3OS — CID 863603

IUPAC3-(2-hydroxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(-c3ccccc3O)n[nH]c2=S)cc1
InChIInChI=1S/C15H13N3OS/c1-10-6-8-11(9-7-10)18-14(16-17-15(18)20)12-4-2-3-5-13(12)19/h2-9,19H,1H3,(H,17,20)
InChIKeyOUAOSXGWRLERDH-UHFFFAOYSA-N
MW283.36 g/mol
LogP3.61
Rot. Bonds2

About 3-(2-hydroxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione

3-(2-hydroxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 863603) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID863603
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name3-(2-hydroxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(-c3ccccc3O)n[nH]c2=S)cc1
InChIInChI=1S/C15H13N3OS/c1-10-6-8-11(9-7-10)18-14(16-17-15(18)20)12-4-2-3-5-13(12)19/h2-9,19H,1H3,(H,17,20)
InChIKeyOUAOSXGWRLERDH-UHFFFAOYSA-N
XLogP3.61
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(4-methoxyphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 764325
Hydrazinecarbothioamide, 2-((2-hydroxyphenyl)methylene)-N-phenyl-
CID 135434847
3-(2-Methoxyphenyl)-4-phenyl-1,2,4-triazole-5-thiol
CID 660816
2-(4-benzyl-5-mercapto-4H-1,2,4-triazol-3-yl)phenol
CID 695551
4-{2-[4-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-3-yl]ethyl}phenol
CID 2796666
2,4-Dihydro-5-(2-hydroxyphenyl)-4-phenyl-3H-1,2,4-triazole-3-thione
CID 704088
1-(4-Fluorophenyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea
CID 838380
2-{4-[2-(methyloxy)phenyl]-5-sulfanyl-4H-1,2,4-triazol-3-yl}phenol
CID 864381
4-(5-mercapto-4-phenyl-4H-1,2,4-triazol-3-yl)benzene-1,3-diol
CID 935776
1-benzyl-3-[[(E)-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]methyl]amino]thiourea
CID 135521626
1-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-phenylthiourea
CID 135560362
3-(2-Hydroxyphenyl)-4-(4-bromophenyl)-5-mercaptotriazole
CID 2389212

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-hydroxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 863603) is 3-(2-hydroxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-hydroxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-hydroxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c(-c3ccccc3O)n[nH]c2=S)cc1.
What is the InChIKey of 3-(2-hydroxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is OUAOSXGWRLERDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS/c1-10-6-8-11(9-7-10)18-14(16-17-15(18)20)12-4-2-3-5-13(12)19/h2-9,19H,1H3,(H,17,20).
What are the key properties of 3-(2-hydroxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-(2-hydroxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 283.36 g/mol, XLogP of 3.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 863603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).