5-butyl-3-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

C16H18FN5OS — CID 47069698

IUPAC5-butyl-3-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCCCc1nc(CSc2nnc(-c3ccc(F)cc3)n2C)no1
InChIInChI=1S/C16H18FN5OS/c1-3-4-5-14-18-13(21-23-14)10-24-16-20-19-15(22(16)2)11-6-8-12(17)9-7-11/h6-9H,3-5,10H2,1-2H3
InChIKeyITNMPGUIBYLEBA-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.64
Rot. Bonds7

About 5-butyl-3-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

5-butyl-3-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 47069698) has the molecular formula C16H18FN5OS and a molecular weight of 347.42 g/mol. Its IUPAC name is 5-butyl-3-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-butyl-3-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID47069698
Molecular FormulaC16H18FN5OS
Molecular Weight347.42 g/mol
Exact Mass347.12
IUPAC Name5-butyl-3-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCCCc1nc(CSc2nnc(-c3ccc(F)cc3)n2C)no1
InChIInChI=1S/C16H18FN5OS/c1-3-4-5-14-18-13(21-23-14)10-24-16-20-19-15(22(16)2)11-6-8-12(17)9-7-11/h6-9H,3-5,10H2,1-2H3
InChIKeyITNMPGUIBYLEBA-UHFFFAOYSA-N
XLogP3.64
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-butyl-3-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 47069698) is 5-butyl-3-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-butyl-3-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-butyl-3-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is CCCCc1nc(CSc2nnc(-c3ccc(F)cc3)n2C)no1.
What is the InChIKey of 5-butyl-3-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is ITNMPGUIBYLEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5OS/c1-3-4-5-14-18-13(21-23-14)10-24-16-20-19-15(22(16)2)11-6-8-12(17)9-7-11/h6-9H,3-5,10H2,1-2H3.
What are the key properties of 5-butyl-3-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
5-butyl-3-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 347.42 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 47069698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).