5-(2-butyl-5-methylpyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione

C10H14N4OS — CID 23006767

IUPAC5-(2-butyl-5-methylpyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESCCCCn1nc(C)cc1-c1n[nH]c(=S)o1
InChIInChI=1S/C10H14N4OS/c1-3-4-5-14-8(6-7(2)13-14)9-11-12-10(16)15-9/h6H,3-5H2,1-2H3,(H,12,16)
InChIKeyUJGSBBVFDSEEEV-UHFFFAOYSA-N
MW238.32 g/mol
LogP2.70
Rot. Bonds4

About 5-(2-butyl-5-methylpyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione

5-(2-butyl-5-methylpyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 23006767) has the molecular formula C10H14N4OS and a molecular weight of 238.32 g/mol. Its IUPAC name is 5-(2-butyl-5-methylpyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2-butyl-5-methylpyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID23006767
Molecular FormulaC10H14N4OS
Molecular Weight238.32 g/mol
Exact Mass238.09
IUPAC Name5-(2-butyl-5-methylpyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESCCCCn1nc(C)cc1-c1n[nH]c(=S)o1
InChIInChI=1S/C10H14N4OS/c1-3-4-5-14-8(6-7(2)13-14)9-11-12-10(16)15-9/h6H,3-5H2,1-2H3,(H,12,16)
InChIKeyUJGSBBVFDSEEEV-UHFFFAOYSA-N
XLogP2.70
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.32
LogP ≤ 52.70
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

5-(3-ethyl-1-methyl-1H-pyrazol-5-yl)-1,3,4-oxadiazole-2(3H)-thione
CID 4615751
5-[(3,5-dimethylpyrazol-1-yl)methyl]-3H-1,3,4-oxadiazole-2-thione
CID 76312160
2-(fluoromethyl)-4-methoxy-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine
CID 89128778
methyl 1-ethyl-3-(trifluoromethyl)-1H-pyrazole-5-carbimidate
CID 121210661
methyl 1-isopropyl-3-(trifluoromethyl)-1H-pyrazole-5-carbimidate
CID 121210662
methyl 1-isobutyl-3-(trifluoromethyl)-1H-pyrazole-5-carbimidate
CID 121210664
methyl 1-(2-fluoroethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carbimidate
CID 121210665
methyl 1-(prop-2-yn-1-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carbimidate
CID 121210666
5-(2-ethyl-5-methylpyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione
CID 2744333
5-(1,5-dimethyl-1H-pyrazol-3-yl)-1,3,4-oxadiazole-2-thiol
CID 2747504
5-(Methoxymethyl)-1,3-dimethyl-1H-pyrazole
CID 12218443
5-(Ethoxymethyl)-1,3-dimethyl-1H-pyrazole
CID 45121372

Frequently Asked Questions

What is the IUPAC name of 5-(2-butyl-5-methylpyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2-butyl-5-methylpyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione (CID 23006767) is 5-(2-butyl-5-methylpyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(2-butyl-5-methylpyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2-butyl-5-methylpyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione is CCCCn1nc(C)cc1-c1n[nH]c(=S)o1.
What is the InChIKey of 5-(2-butyl-5-methylpyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is UJGSBBVFDSEEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4OS/c1-3-4-5-14-8(6-7(2)13-14)9-11-12-10(16)15-9/h6H,3-5H2,1-2H3,(H,12,16).
What are the key properties of 5-(2-butyl-5-methylpyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione?
5-(2-butyl-5-methylpyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 238.32 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-butyl-5-methylpyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 23006767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).