3-(3-hydroxy-4-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

C12H15N3OS — CID 113300569

IUPAC3-(3-hydroxy-4-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-c2n[nH]c(=S)n2C(C)C)cc1O
InChIInChI=1S/C12H15N3OS/c1-7(2)15-11(13-14-12(15)17)9-5-4-8(3)10(16)6-9/h4-7,16H,1-3H3,(H,14,17)
InChIKeySXGMTDRQMUACQX-UHFFFAOYSA-N
MW249.34 g/mol
LogP3.20
Rot. Bonds2

About 3-(3-hydroxy-4-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

3-(3-hydroxy-4-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 113300569) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 3-(3-hydroxy-4-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-hydroxy-4-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID113300569
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name3-(3-hydroxy-4-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-c2n[nH]c(=S)n2C(C)C)cc1O
InChIInChI=1S/C12H15N3OS/c1-7(2)15-11(13-14-12(15)17)9-5-4-8(3)10(16)6-9/h4-7,16H,1-3H3,(H,14,17)
InChIKeySXGMTDRQMUACQX-UHFFFAOYSA-N
XLogP3.20
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 53.20
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-(3-fluoro-4-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390189
4-propan-2-yl-3-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
CID 113300165
4-propan-2-yl-3-quinolin-6-yl-1H-1,2,4-triazole-5-thione
CID 115390219
3-(3,5-dichlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300145
3-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 82815406
4-propan-2-yl-3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 115390098
3-(3-methyl-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115389996
3-(5-methylfuran-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390021
3-(2,5-dichlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390208
3-(2,4-difluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300104
4-propan-2-yl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
CID 115389976
3-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 104639086

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-4-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-hydroxy-4-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 113300569) is 3-(3-hydroxy-4-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-hydroxy-4-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-hydroxy-4-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is Cc1ccc(-c2n[nH]c(=S)n2C(C)C)cc1O.
What is the InChIKey of 3-(3-hydroxy-4-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is SXGMTDRQMUACQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-7(2)15-11(13-14-12(15)17)9-5-4-8(3)10(16)6-9/h4-7,16H,1-3H3,(H,14,17).
What are the key properties of 3-(3-hydroxy-4-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-(3-hydroxy-4-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 249.34 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-4-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 113300569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).