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

C14H15N5O2S — CID 18130630

IUPAC4-benzyl-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCc1nnc(CSc2n[nH]c(=O)n2Cc2ccccc2)o1
InChIInChI=1S/C14H15N5O2S/c1-2-11-15-16-12(21-11)9-22-14-18-17-13(20)19(14)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,17,20)
InChIKeyARIOTWFMUNENAM-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.86
Rot. Bonds6

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

4-benzyl-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 18130630) has the molecular formula C14H15N5O2S and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-benzyl-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-benzyl-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID18130630
Molecular FormulaC14H15N5O2S
Molecular Weight317.37 g/mol
Exact Mass317.09
IUPAC Name4-benzyl-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCc1nnc(CSc2n[nH]c(=O)n2Cc2ccccc2)o1
InChIInChI=1S/C14H15N5O2S/c1-2-11-15-16-12(21-11)9-22-14-18-17-13(20)19(14)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,17,20)
InChIKeyARIOTWFMUNENAM-UHFFFAOYSA-N
XLogP1.86
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-benzyl-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

4-benzyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-one
CID 17434331
4-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 8980150
3-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 71995693
4-benzyl-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 4857022
3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 38871235
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole
CID 24577240
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-methylquinazolin-4-one
CID 38918633
4-benzyl-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 16625188
2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 17465036
4-benzyl-3-[(5-chloroquinolin-8-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 38871270
(3aR,6aS)-2-benzyl-5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 98573688
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 18130534

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-benzyl-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one (CID 18130630) is 4-benzyl-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-benzyl-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-benzyl-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one is CCc1nnc(CSc2n[nH]c(=O)n2Cc2ccccc2)o1.
What is the InChIKey of 4-benzyl-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is ARIOTWFMUNENAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2S/c1-2-11-15-16-12(21-11)9-22-14-18-17-13(20)19(14)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,17,20).
What are the key properties of 4-benzyl-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
4-benzyl-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 317.37 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 18130630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).