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

C13H21N5O2S — CID 46529954

IUPAC4-butyl-3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCCCc1noc(CSc2n[nH]c(=O)n2CCCC)n1
InChIInChI=1S/C13H21N5O2S/c1-3-5-7-10-14-11(20-17-10)9-21-13-16-15-12(19)18(13)8-6-4-2/h3-9H2,1-2H3,(H,15,19)
InChIKeyFWWMJLDFLZHLEY-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.39
Rot. Bonds9

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

4-butyl-3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 46529954) has the molecular formula C13H21N5O2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-butyl-3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-butyl-3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID46529954
Molecular FormulaC13H21N5O2S
Molecular Weight311.41 g/mol
Exact Mass311.14
IUPAC Name4-butyl-3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCCCc1noc(CSc2n[nH]c(=O)n2CCCC)n1
InChIInChI=1S/C13H21N5O2S/c1-3-5-7-10-14-11(20-17-10)9-21-13-16-15-12(19)18(13)8-6-4-2/h3-9H2,1-2H3,(H,15,19)
InChIKeyFWWMJLDFLZHLEY-UHFFFAOYSA-N
XLogP2.39
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-butyl-3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one (CID 46529954) is 4-butyl-3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-butyl-3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-butyl-3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one is CCCCc1noc(CSc2n[nH]c(=O)n2CCCC)n1.
What is the InChIKey of 4-butyl-3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is FWWMJLDFLZHLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2S/c1-3-5-7-10-14-11(20-17-10)9-21-13-16-15-12(19)18(13)8-6-4-2/h3-9H2,1-2H3,(H,15,19).
What are the key properties of 4-butyl-3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
4-butyl-3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 311.41 g/mol, XLogP of 2.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 46529954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).