3-(2-hydroxypropan-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione

C11H13N3OS — CID 115391476

IUPAC3-(2-hydroxypropan-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCC(C)(O)c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C11H13N3OS/c1-11(2,15)9-12-13-10(16)14(9)8-6-4-3-5-7-8/h3-7,15H,1-2H3,(H,13,16)
InChIKeyOVFAXLQMAVPGDV-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.16
Rot. Bonds2

About 3-(2-hydroxypropan-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione

3-(2-hydroxypropan-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 115391476) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 3-(2-hydroxypropan-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-hydroxypropan-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID115391476
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name3-(2-hydroxypropan-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCC(C)(O)c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C11H13N3OS/c1-11(2,15)9-12-13-10(16)14(9)8-6-4-3-5-7-8/h3-7,15H,1-2H3,(H,13,16)
InChIKeyOVFAXLQMAVPGDV-UHFFFAOYSA-N
XLogP2.16
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.16
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-ethoxy-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391365
4-phenyl-3-(sulfanylmethyl)-1H-1,2,4-triazole-5-thione
CID 87897432
3-(2-methylpropyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 890169
3-(5-methyl-1,2-oxazol-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 113300562
3-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 740361
3-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 135544586
3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 764320
3-(5-bromo-2-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391364
3-[methyl(3-methylbutan-2-yl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 43645277
3-(2,5-dimethylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391373
3-(4-methylpiperidin-1-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 43424258
3-(2-bromo-3-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 107982983

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypropan-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-hydroxypropan-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 115391476) is 3-(2-hydroxypropan-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-hydroxypropan-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-hydroxypropan-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione is CC(C)(O)c1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-(2-hydroxypropan-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is OVFAXLQMAVPGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-11(2,15)9-12-13-10(16)14(9)8-6-4-3-5-7-8/h3-7,15H,1-2H3,(H,13,16).
What are the key properties of 3-(2-hydroxypropan-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(2-hydroxypropan-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 235.31 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxypropan-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115391476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).