5-(cyanomethylsulfanylmethyl)-1,2,4-oxadiazole-3-carboxamide

C6H6N4O2S — CID 106527834

IUPAC5-(cyanomethylsulfanylmethyl)-1,2,4-oxadiazole-3-carboxamide
SMILESN#CCSCc1nc(C(N)=O)no1
InChIInChI=1S/C6H6N4O2S/c7-1-2-13-3-4-9-6(5(8)11)10-12-4/h2-3H2,(H2,8,11)
InChIKeyYOOCIRWHCTVZML-UHFFFAOYSA-N
MW198.21 g/mol
LogP-0.07
Rot. Bonds4

About 5-(cyanomethylsulfanylmethyl)-1,2,4-oxadiazole-3-carboxamide

5-(cyanomethylsulfanylmethyl)-1,2,4-oxadiazole-3-carboxamide (PubChem CID 106527834) has the molecular formula C6H6N4O2S and a molecular weight of 198.21 g/mol. Its IUPAC name is 5-(cyanomethylsulfanylmethyl)-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-(cyanomethylsulfanylmethyl)-1,2,4-oxadiazole-3-carboxamide
PubChem CID106527834
Molecular FormulaC6H6N4O2S
Molecular Weight198.21 g/mol
Exact Mass198.02
IUPAC Name5-(cyanomethylsulfanylmethyl)-1,2,4-oxadiazole-3-carboxamide
SMILESN#CCSCc1nc(C(N)=O)no1
InChIInChI=1S/C6H6N4O2S/c7-1-2-13-3-4-9-6(5(8)11)10-12-4/h2-3H2,(H2,8,11)
InChIKeyYOOCIRWHCTVZML-UHFFFAOYSA-N
XLogP-0.07
TPSA105.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.21
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(cyanomethylsulfanylmethyl)-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-(cyanomethylsulfanylmethyl)-1,2,4-oxadiazole-3-carboxamide (CID 106527834) is 5-(cyanomethylsulfanylmethyl)-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-(cyanomethylsulfanylmethyl)-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-(cyanomethylsulfanylmethyl)-1,2,4-oxadiazole-3-carboxamide is N#CCSCc1nc(C(N)=O)no1.
What is the InChIKey of 5-(cyanomethylsulfanylmethyl)-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is YOOCIRWHCTVZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O2S/c7-1-2-13-3-4-9-6(5(8)11)10-12-4/h2-3H2,(H2,8,11).
What are the key properties of 5-(cyanomethylsulfanylmethyl)-1,2,4-oxadiazole-3-carboxamide?
5-(cyanomethylsulfanylmethyl)-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 198.21 g/mol, XLogP of -0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyanomethylsulfanylmethyl)-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 106527834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).