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

C14H23N5O2S — CID 46604278

IUPAC4-butyl-3-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCCCc1noc(C(C)Sc2n[nH]c(=O)n2CCCC)n1
InChIInChI=1S/C14H23N5O2S/c1-4-6-8-11-15-12(21-18-11)10(3)22-14-17-16-13(20)19(14)9-7-5-2/h10H,4-9H2,1-3H3,(H,16,20)
InChIKeySICKENNRYFOWBE-UHFFFAOYSA-N
MW325.44 g/mol
LogP2.95
Rot. Bonds9

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

4-butyl-3-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 46604278) has the molecular formula C14H23N5O2S and a molecular weight of 325.44 g/mol. Its IUPAC name is 4-butyl-3-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-butyl-3-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID46604278
Molecular FormulaC14H23N5O2S
Molecular Weight325.44 g/mol
Exact Mass325.16
IUPAC Name4-butyl-3-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCCCc1noc(C(C)Sc2n[nH]c(=O)n2CCCC)n1
InChIInChI=1S/C14H23N5O2S/c1-4-6-8-11-15-12(21-18-11)10(3)22-14-17-16-13(20)19(14)9-7-5-2/h10H,4-9H2,1-3H3,(H,16,20)
InChIKeySICKENNRYFOWBE-UHFFFAOYSA-N
XLogP2.95
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-butyl-3-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

4-butyl-3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 46529954
4-butyl-3-(trimethylsilylmethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 56529312
1-[(1R)-1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 39985665
3-butyl-5-propan-2-yl-1,2,4-oxadiazole
CID 123624408
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 51236073
(2R)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 26011317
4-butyl-3-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 42988609
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 43015241
(2S)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 8574329
3-butyl-5-[(1S)-1-chloroethyl]-1,2,4-oxadiazole
CID 25490822
(2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 8629308
5-[(1R)-1-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 94775379

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-butyl-3-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-one (CID 46604278) is 4-butyl-3-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-butyl-3-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-butyl-3-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-one is CCCCc1noc(C(C)Sc2n[nH]c(=O)n2CCCC)n1.
What is the InChIKey of 4-butyl-3-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is SICKENNRYFOWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O2S/c1-4-6-8-11-15-12(21-18-11)10(3)22-14-17-16-13(20)19(14)9-7-5-2/h10H,4-9H2,1-3H3,(H,16,20).
What are the key properties of 4-butyl-3-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-one?
4-butyl-3-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 325.44 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 46604278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).