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

C16H15N3OS — CID 135621832

IUPAC4-(2,3-dimethylphenyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-n2c(-c3ccc(O)cc3)n[nH]c2=S)c1C
InChIInChI=1S/C16H15N3OS/c1-10-4-3-5-14(11(10)2)19-15(17-18-16(19)21)12-6-8-13(20)9-7-12/h3-9,20H,1-2H3,(H,18,21)
InChIKeyDZMHRAOKADUTJO-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.92
Rot. Bonds2

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

4-(2,3-dimethylphenyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135621832) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-(2,3-dimethylphenyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,3-dimethylphenyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID135621832
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name4-(2,3-dimethylphenyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-n2c(-c3ccc(O)cc3)n[nH]c2=S)c1C
InChIInChI=1S/C16H15N3OS/c1-10-4-3-5-14(11(10)2)19-15(17-18-16(19)21)12-6-8-13(20)9-7-12/h3-9,20H,1-2H3,(H,18,21)
InChIKeyDZMHRAOKADUTJO-UHFFFAOYSA-N
XLogP3.92
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,3-dimethylphenyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione (CID 135621832) is 4-(2,3-dimethylphenyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,3-dimethylphenyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,3-dimethylphenyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione is Cc1cccc(-n2c(-c3ccc(O)cc3)n[nH]c2=S)c1C.
What is the InChIKey of 4-(2,3-dimethylphenyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is DZMHRAOKADUTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-10-4-3-5-14(11(10)2)19-15(17-18-16(19)21)12-6-8-13(20)9-7-12/h3-9,20H,1-2H3,(H,18,21).
What are the key properties of 4-(2,3-dimethylphenyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
4-(2,3-dimethylphenyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 297.38 g/mol, XLogP of 3.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylphenyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135621832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).