2-(1-methylpyrazol-3-yl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole

C14H11F3N4OS — CID 139220119

IUPAC2-(1-methylpyrazol-3-yl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCn1ccc(-c2nnc(SCc3ccc(C(F)(F)F)cc3)o2)n1
InChIInChI=1S/C14H11F3N4OS/c1-21-7-6-11(20-21)12-18-19-13(22-12)23-8-9-2-4-10(5-3-9)14(15,16)17/h2-7H,8H2,1H3
InChIKeyWRHACVSZACURLR-UHFFFAOYSA-N
MW340.33 g/mol
LogP3.78
Rot. Bonds4

About 2-(1-methylpyrazol-3-yl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole

2-(1-methylpyrazol-3-yl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 139220119) has the molecular formula C14H11F3N4OS and a molecular weight of 340.33 g/mol. Its IUPAC name is 2-(1-methylpyrazol-3-yl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-methylpyrazol-3-yl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
PubChem CID139220119
Molecular FormulaC14H11F3N4OS
Molecular Weight340.33 g/mol
Exact Mass340.06
IUPAC Name2-(1-methylpyrazol-3-yl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCn1ccc(-c2nnc(SCc3ccc(C(F)(F)F)cc3)o2)n1
InChIInChI=1S/C14H11F3N4OS/c1-21-7-6-11(20-21)12-18-19-13(22-12)23-8-9-2-4-10(5-3-9)14(15,16)17/h2-7H,8H2,1H3
InChIKeyWRHACVSZACURLR-UHFFFAOYSA-N
XLogP3.78
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-3-yl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(1-methylpyrazol-3-yl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole (CID 139220119) is 2-(1-methylpyrazol-3-yl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-methylpyrazol-3-yl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-methylpyrazol-3-yl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole is Cn1ccc(-c2nnc(SCc3ccc(C(F)(F)F)cc3)o2)n1.
What is the InChIKey of 2-(1-methylpyrazol-3-yl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is WRHACVSZACURLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4OS/c1-21-7-6-11(20-21)12-18-19-13(22-12)23-8-9-2-4-10(5-3-9)14(15,16)17/h2-7H,8H2,1H3.
What are the key properties of 2-(1-methylpyrazol-3-yl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
2-(1-methylpyrazol-3-yl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 340.33 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-3-yl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 139220119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).