5-[(1-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3H-1,3,4-oxadiazole-2-thione

C8H11N5OS — CID 5273434

IUPAC5-[(1-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCCn1nc(Cc2n[nH]c(=S)o2)nc1C
InChIInChI=1S/C8H11N5OS/c1-3-13-5(2)9-6(12-13)4-7-10-11-8(15)14-7/h3-4H2,1-2H3,(H,11,15)
InChIKeyNVPYEPMJUAIUAV-UHFFFAOYSA-N
MW225.28 g/mol
LogP1.24
Rot. Bonds3

About 5-[(1-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3H-1,3,4-oxadiazole-2-thione

5-[(1-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 5273434) has the molecular formula C8H11N5OS and a molecular weight of 225.28 g/mol. Its IUPAC name is 5-[(1-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[(1-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID5273434
Molecular FormulaC8H11N5OS
Molecular Weight225.28 g/mol
Exact Mass225.07
IUPAC Name5-[(1-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCCn1nc(Cc2n[nH]c(=S)o2)nc1C
InChIInChI=1S/C8H11N5OS/c1-3-13-5(2)9-6(12-13)4-7-10-11-8(15)14-7/h3-4H2,1-2H3,(H,11,15)
InChIKeyNVPYEPMJUAIUAV-UHFFFAOYSA-N
XLogP1.24
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.28
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[(1-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3H-1,3,4-oxadiazole-2-thione (CID 5273434) is 5-[(1-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[(1-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[(1-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3H-1,3,4-oxadiazole-2-thione is CCn1nc(Cc2n[nH]c(=S)o2)nc1C.
What is the InChIKey of 5-[(1-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is NVPYEPMJUAIUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5OS/c1-3-13-5(2)9-6(12-13)4-7-10-11-8(15)14-7/h3-4H2,1-2H3,(H,11,15).
What are the key properties of 5-[(1-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3H-1,3,4-oxadiazole-2-thione?
5-[(1-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 225.28 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 5273434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).