4-(2,6-dimethylphenyl)-3-(2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione

C17H17N3OS — CID 143232602

IUPAC4-(2,6-dimethylphenyl)-3-(2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-c2n[nH]c(=S)n2-c2c(C)cccc2C)c(O)c1
InChIInChI=1S/C17H17N3OS/c1-10-7-8-13(14(21)9-10)16-18-19-17(22)20(16)15-11(2)5-4-6-12(15)3/h4-9,21H,1-3H3,(H,19,22)
InChIKeyPIVSHTVMOKKDTP-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.23
Rot. Bonds2

About 4-(2,6-dimethylphenyl)-3-(2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione

4-(2,6-dimethylphenyl)-3-(2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 143232602) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-(2,6-dimethylphenyl)-3-(2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,6-dimethylphenyl)-3-(2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID143232602
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name4-(2,6-dimethylphenyl)-3-(2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-c2n[nH]c(=S)n2-c2c(C)cccc2C)c(O)c1
InChIInChI=1S/C17H17N3OS/c1-10-7-8-13(14(21)9-10)16-18-19-17(22)20(16)15-11(2)5-4-6-12(15)3/h4-9,21H,1-3H3,(H,19,22)
InChIKeyPIVSHTVMOKKDTP-UHFFFAOYSA-N
XLogP4.23
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.23
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

3-(4-hydroxy-2-methylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 136620801
3-amino-4-(2,6-dimethylphenyl)-1H-1,2,4-triazole-5-thione
CID 64571738
3-(2,5-dimethylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391373
2-[6-[6-(2-hydroxy-4-methylphenyl)-2-pyridinyl]-2-pyridinyl]-5-methylphenol
CID 135544149
3-(4-hydroxy-2-methylphenyl)-4-(5-hydroxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 136620807
4-(3,5-dimethylphenyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 143589456
3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(2,3-dimethylphenyl)-1H-1,2,4-triazole-5-thione
CID 143589112
4-(4-fluoro-2-methylphenyl)-3-(2-hydroxy-4-nitrosophenyl)-1H-1,2,4-triazole-5-thione
CID 143627816
4-(4-fluorophenyl)-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
CID 3001236
4-(4-chlorophenyl)-3-(2,4-dihydroxy-5-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 143627798
4-(2,3-dimethylphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 46398742
3-(2-hydroxy-4-nitrosophenyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 143232610

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylphenyl)-3-(2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,6-dimethylphenyl)-3-(2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 143232602) is 4-(2,6-dimethylphenyl)-3-(2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,6-dimethylphenyl)-3-(2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,6-dimethylphenyl)-3-(2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-c2n[nH]c(=S)n2-c2c(C)cccc2C)c(O)c1.
What is the InChIKey of 4-(2,6-dimethylphenyl)-3-(2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PIVSHTVMOKKDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-10-7-8-13(14(21)9-10)16-18-19-17(22)20(16)15-11(2)5-4-6-12(15)3/h4-9,21H,1-3H3,(H,19,22).
What are the key properties of 4-(2,6-dimethylphenyl)-3-(2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-(2,6-dimethylphenyl)-3-(2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 311.41 g/mol, XLogP of 4.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenyl)-3-(2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 143232602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).