2-benzylsulfanyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,3,4-thiadiazole

C14H11F3N4S2 — CID 141464572

IUPAC2-benzylsulfanyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,3,4-thiadiazole
SMILESCn1cc(-c2nnc(SCc3ccccc3)s2)c(C(F)(F)F)n1
InChIInChI=1S/C14H11F3N4S2/c1-21-7-10(11(20-21)14(15,16)17)12-18-19-13(23-12)22-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeySOQXLDAWYSDJSK-UHFFFAOYSA-N
MW356.40 g/mol
LogP4.25
Rot. Bonds4

About 2-benzylsulfanyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,3,4-thiadiazole

2-benzylsulfanyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,3,4-thiadiazole (PubChem CID 141464572) has the molecular formula C14H11F3N4S2 and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-benzylsulfanyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,3,4-thiadiazole
PubChem CID141464572
Molecular FormulaC14H11F3N4S2
Molecular Weight356.40 g/mol
Exact Mass356.04
IUPAC Name2-benzylsulfanyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,3,4-thiadiazole
SMILESCn1cc(-c2nnc(SCc3ccccc3)s2)c(C(F)(F)F)n1
InChIInChI=1S/C14H11F3N4S2/c1-21-7-10(11(20-21)14(15,16)17)12-18-19-13(23-12)22-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeySOQXLDAWYSDJSK-UHFFFAOYSA-N
XLogP4.25
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-benzylsulfanyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,3,4-thiadiazole (CID 141464572) is 2-benzylsulfanyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-benzylsulfanyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-benzylsulfanyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,3,4-thiadiazole is Cn1cc(-c2nnc(SCc3ccccc3)s2)c(C(F)(F)F)n1.
What is the InChIKey of 2-benzylsulfanyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,3,4-thiadiazole?
The InChIKey is SOQXLDAWYSDJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4S2/c1-21-7-10(11(20-21)14(15,16)17)12-18-19-13(23-12)22-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3.
What are the key properties of 2-benzylsulfanyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,3,4-thiadiazole?
2-benzylsulfanyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,3,4-thiadiazole has a molecular weight of 356.40 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 141464572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).