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

C12H10N4OS — CID 113300562

IUPAC3-(5-methyl-1,2-oxazol-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1oncc1-c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C12H10N4OS/c1-8-10(7-13-17-8)11-14-15-12(18)16(11)9-5-3-2-4-6-9/h2-7H,1H3,(H,15,18)
InChIKeyWBMAUMZJXRROQA-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.89
Rot. Bonds2

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

3-(5-methyl-1,2-oxazol-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 113300562) has the molecular formula C12H10N4OS and a molecular weight of 258.31 g/mol. Its IUPAC name is 3-(5-methyl-1,2-oxazol-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-methyl-1,2-oxazol-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID113300562
Molecular FormulaC12H10N4OS
Molecular Weight258.31 g/mol
Exact Mass258.06
IUPAC Name3-(5-methyl-1,2-oxazol-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1oncc1-c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C12H10N4OS/c1-8-10(7-13-17-8)11-14-15-12(18)16(11)9-5-3-2-4-6-9/h2-7H,1H3,(H,15,18)
InChIKeyWBMAUMZJXRROQA-UHFFFAOYSA-N
XLogP2.89
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391373
3-(2-bromo-3-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 107982983
3-(5-bromo-2-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391364
3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 764320
3-(2,5-dichlorothiophen-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 107963257
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-(2-hydroxypropan-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391476
4-phenyl-3-(4-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 938443
4-(3,5-dimethylphenyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 143589456
3-(3-chlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 692215
3-(1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 2393489

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,2-oxazol-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-methyl-1,2-oxazol-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 113300562) is 3-(5-methyl-1,2-oxazol-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-methyl-1,2-oxazol-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-methyl-1,2-oxazol-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione is Cc1oncc1-c1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-(5-methyl-1,2-oxazol-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is WBMAUMZJXRROQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS/c1-8-10(7-13-17-8)11-14-15-12(18)16(11)9-5-3-2-4-6-9/h2-7H,1H3,(H,15,18).
What are the key properties of 3-(5-methyl-1,2-oxazol-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(5-methyl-1,2-oxazol-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 258.31 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,2-oxazol-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 113300562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).