3-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

C14H14FN5O2S — CID 71995693

IUPAC3-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2nnc(-c3ccccc3F)o2)n[nH]c1=O
InChIInChI=1S/C14H14FN5O2S/c1-2-7-20-13(21)18-19-14(20)23-8-11-16-17-12(22-11)9-5-3-4-6-10(9)15/h3-6H,2,7-8H2,1H3,(H,18,21)
InChIKeyOHNUGKJSEACKAP-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.46
Rot. Bonds6

About 3-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

3-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 71995693) has the molecular formula C14H14FN5O2S and a molecular weight of 335.36 g/mol. Its IUPAC name is 3-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID71995693
Molecular FormulaC14H14FN5O2S
Molecular Weight335.36 g/mol
Exact Mass335.09
IUPAC Name3-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2nnc(-c3ccccc3F)o2)n[nH]c1=O
InChIInChI=1S/C14H14FN5O2S/c1-2-7-20-13(21)18-19-14(20)23-8-11-16-17-12(22-11)9-5-3-4-6-10(9)15/h3-6H,2,7-8H2,1H3,(H,18,21)
InChIKeyOHNUGKJSEACKAP-UHFFFAOYSA-N
XLogP2.46
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 71995693) is 3-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCc2nnc(-c3ccccc3F)o2)n[nH]c1=O.
What is the InChIKey of 3-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is OHNUGKJSEACKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN5O2S/c1-2-7-20-13(21)18-19-14(20)23-8-11-16-17-12(22-11)9-5-3-4-6-10(9)15/h3-6H,2,7-8H2,1H3,(H,18,21).
What are the key properties of 3-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 335.36 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 71995693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).