5-[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione

C13H12N4O2S — CID 82527988

IUPAC5-[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCOc1ccccc1-n1ncc(-c2n[nH]c(=S)o2)c1C
InChIInChI=1S/C13H12N4O2S/c1-8-9(12-15-16-13(20)19-12)7-14-17(8)10-5-3-4-6-11(10)18-2/h3-7H,1-2H3,(H,16,20)
InChIKeyBYNAISAJHMLXKY-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.90
Rot. Bonds3

About 5-[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione

5-[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 82527988) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 5-[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID82527988
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name5-[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCOc1ccccc1-n1ncc(-c2n[nH]c(=S)o2)c1C
InChIInChI=1S/C13H12N4O2S/c1-8-9(12-15-16-13(20)19-12)7-14-17(8)10-5-3-4-6-11(10)18-2/h3-7H,1-2H3,(H,16,20)
InChIKeyBYNAISAJHMLXKY-UHFFFAOYSA-N
XLogP2.90
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 82527995
5-[3-(2-methoxyphenyl)phenyl]-3H-1,3,4-oxadiazole-2-thione
CID 46946283
5-[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
CID 82424186
5-[5-amino-1-(3,4-dimethylphenyl)pyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione
CID 1449052
5-(5-methyl-1,2-oxazol-4-yl)-3H-1,3,4-oxadiazole-2-thione
CID 43148570
5-[2-(2-methoxyphenyl)ethyl]-3H-1,3,4-oxadiazole-2-thione
CID 82291621
1-(2-methoxyphenyl)-3-methyl-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazole
CID 50973008
5-bromo-2-(2-methoxyphenyl)pyridazin-3-one
CID 134828443
5-(2,4-dimethylpyrimidin-5-yl)-3H-1,3,4-oxadiazole-2-thione
CID 13223441
[2-(2-methoxyphenyl)pyrazol-3-yl]methanamine
CID 83881539
5-(2-chloro-3-prop-2-ynoxyphenyl)-3H-1,3,4-oxadiazole-2-thione
CID 139557979
[1-(2-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanamine
CID 66440778

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione (CID 82527988) is 5-[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione is COc1ccccc1-n1ncc(-c2n[nH]c(=S)o2)c1C.
What is the InChIKey of 5-[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is BYNAISAJHMLXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c1-8-9(12-15-16-13(20)19-12)7-14-17(8)10-5-3-4-6-11(10)18-2/h3-7H,1-2H3,(H,16,20).
What are the key properties of 5-[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione?
5-[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 288.33 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 82527988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).